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N-(3-hydroxy-3-phenylpropyl)-N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

ChemBase ID: 323023
Molecular Formular: C22H34N6O2
Molecular Mass: 414.54436
Monoisotopic Mass: 414.27432436
SMILES and InChIs

SMILES:
c1(n(nnn1)CCCC(=O)N(CCC(c1ccccc1)O)C)CN1CCC(CC1)C
Canonical SMILES:
CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(CCC(c1ccccc1)O)C
InChI:
InChI=1S/C22H34N6O2/c1-18-10-15-27(16-11-18)17-21-23-24-25-28(21)13-6-9-22(30)26(2)14-12-20(29)19-7-4-3-5-8-19/h3-5,7-8,18,20,29H,6,9-17H2,1-2H3
InChIKey:
VYHOAWNQWWOACD-UHFFFAOYSA-N

Cite this record

CBID:323023 http://www.chembase.cn/molecule-323023.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-hydroxy-3-phenylpropyl)-N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
IUPAC Traditional name
N-(3-hydroxy-3-phenylpropyl)-N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
Synonyms
N-(3-hydroxy-3-phenylpropyl)-N-methyl-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11373751 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.442662  H Acceptors
H Donor LogD (pH = 5.5) -0.1330754 
LogD (pH = 7.4) 1.1777928  Log P 1.3028249 
Molar Refractivity 130.69 cm3 Polarizability 45.234993 Å3
Polar Surface Area 87.38 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.39  LOG S -3.1 
Polar Surface Area 87.38 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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