(3S)-3-{[1-(4-phenylphenyl)piperidin-4-yl]amino}azepan-2-one

• ChemBase ID: 335332
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: N1(c2ccc(cc2)c2ccccc2)CCC(N[C@@H]2C(=O)NCCCC2)CC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC1CCN(CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c27-23-22(8-4-5-15-24-23)25-20-13-16-26(17-14-20)21-11-9-19(10-12-21)18-6-2-1-3-7-18/h1-3,6-7,9-12,20,22,25H,4-5,8,13-17H2,(H,24,27)/t22-/m0/s1
• InChIKey: NVAWMNNSUUOVAB-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[1-(4-phenylphenyl)piperidin-4-yl]amino}azepan-2-one
• IUPAC Traditional name: (3S)-3-{[1-(4-phenylphenyl)piperidin-4-yl]amino}azepan-2-one
• Synonyms: (3S)-3-{[1-(4-biphenylyl)-4-piperidinyl]amino}-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21777296
• LogD (pH = 7.4): 1.5727835
• Log P: 3.3293123
• Molar Refractivity: 110.47 cm^3
• Polarizability: 44.011086 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.88
• LOG S: -5.16
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4