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N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide

ChemBase ID: 340527
Molecular Formular: C27H37N3O3
Molecular Mass: 451.60098
Monoisotopic Mass: 451.28349206
SMILES and InChIs

SMILES:
N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCC2OCCOC2)CC1
Canonical SMILES:
O=C(Nc1ccc(cc1)N1CCC(CC1)NCC1OCCOC1)CCCCc1ccccc1
InChI:
InChI=1S/C27H37N3O3/c31-27(9-5-4-8-22-6-2-1-3-7-22)29-24-10-12-25(13-11-24)30-16-14-23(15-17-30)28-20-26-21-32-18-19-33-26/h1-3,6-7,10-13,23,26,28H,4-5,8-9,14-21H2,(H,29,31)
InChIKey:
XDOCAHLMGXWFIJ-UHFFFAOYSA-N

Cite this record

CBID:340527 http://www.chembase.cn/molecule-340527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
IUPAC Traditional name
N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
Synonyms
N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]-1-piperidinyl}phenyl)-5-phenylpentanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.799845  H Acceptors
H Donor LogD (pH = 5.5) 0.7204533 
LogD (pH = 7.4) 1.6529561  Log P 3.925095 
Molar Refractivity 133.8191 cm3 Polarizability 51.261765 Å3
Polar Surface Area 62.83 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.48  LOG S -5.62 
Polar Surface Area 62.83 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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