3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 452195
• 分子式: C27H32N2O
• 平均质量: 400.55578
• 单一同位素质量: 400.25146365
• SMILES: C(#Cc1ccccc1)c1c(CN2CCC(CCC(=O)N3CCCC3)CC2)cccc1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C27H32N2O/c30-27(29-18-6-7-19-29)15-13-24-16-20-28(21-17-24)22-26-11-5-4-10-25(26)14-12-23-8-2-1-3-9-23/h1-5,8-11,24H,6-7,13,15-22H2
• InChIKey: IHULQMVNHPMAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-[2-(phenylethynyl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6093323
• LogD (pH = 7.4): 3.2221818
• Log P: 4.7882
• 摩尔折射率: 119.1519 cm^3
• 极化性: 47.754105 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7