3-{1-[(4-phenylphenyl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 411839
• 分子式: C25H32N2O
• 平均质量: 376.53438
• 单一同位素质量: 376.25146365
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(c4ccccc4)cc3)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H32N2O/c28-25(27-17-4-5-18-27)15-12-21-7-6-16-26(19-21)20-22-10-13-24(14-11-22)23-8-2-1-3-9-23/h1-3,8-11,13-14,21H,4-7,12,15-20H2
• InChIKey: ZKWVHUDJPUOCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-phenylphenyl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(4-phenylphenyl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(4-biphenylylmethyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0933427
• LogD (pH = 7.4): 2.5674505
• Log P: 4.3923097
• 摩尔折射率: 116.3745 cm^3
• 极化性: 46.59296 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.56
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6