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3-(1-methylpiperidin-3-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

ChemBase ID: 420118
Molecular Formular: C20H32N4O
Molecular Mass: 344.49428
Monoisotopic Mass: 344.25761166
SMILES and InChIs

SMILES:
N1(C(=O)CCC2CN(CCC2)C)CCN(Cc2ncccc2)CCC1
Canonical SMILES:
CN1CCCC(C1)CCC(=O)N1CCCN(CC1)Cc1ccccn1
InChI:
InChI=1S/C20H32N4O/c1-22-11-4-6-18(16-22)8-9-20(25)24-13-5-12-23(14-15-24)17-19-7-2-3-10-21-19/h2-3,7,10,18H,4-6,8-9,11-17H2,1H3
InChIKey:
OWQUVHQKSPQMGE-UHFFFAOYSA-N

Cite this record

CBID:420118 http://www.chembase.cn/molecule-420118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1-methylpiperidin-3-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
IUPAC Traditional name
3-(1-methylpiperidin-3-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
Synonyms
1-[3-(1-methyl-3-piperidinyl)propanoyl]-4-(2-pyridinylmethyl)-1,4-diazepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -3.347208  LogD (pH = 7.4) -0.66164076 
Log P 1.1101654  Molar Refractivity 101.9337 cm3
Polarizability 39.86015 Å3 Polar Surface Area 39.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.23  LOG S -1.46 
Polar Surface Area 39.68 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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