4-phenyl-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase ID: 326400
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(C(=O)CCCc2ccccc2)CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3O/c25-21(9-4-8-19-6-2-1-3-7-19)24-15-5-14-23(16-17-24)18-20-10-12-22-13-11-20/h1-3,6-7,10-13H,4-5,8-9,14-18H2
• InChIKey: JMVQXDWXLLEDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC Traditional name: 4-phenyl-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• Synonyms: 1-(4-phenylbutanoyl)-4-(4-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.51487184
• LogD (pH = 7.4): 2.17247
• Log P: 2.554421
• Molar Refractivity: 101.5544 cm^3
• Polarizability: 39.46274 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -2.6
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6