3-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 678445
• 分子式: C26H34N2O
• 平均质量: 390.56096
• 单一同位素质量: 390.26711372
• SMILES: N1(C(=O)CCC2CN(Cc3cc(c4c(C)cccc4)ccc3)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C26H34N2O/c1-21-8-2-3-12-25(21)24-11-6-9-23(18-24)20-27-15-7-10-22(19-27)13-14-26(29)28-16-4-5-17-28/h2-3,6,8-9,11-12,18,22H,4-5,7,10,13-17,19-20H2,1H3
• InChIKey: GHWQLZZSSGYMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(2'-methyl-3-biphenylyl)methyl]-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): 1.5892588
• LogD (pH = 7.4): 3.0339255
• Log P: 4.9057307
• 摩尔折射率: 121.4157 cm^3
• 极化性: 48.358406 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: 4.5
• LOG S: -5.01
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6