N-(cyclopentylmethyl)-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 573541
• 分子式: C26H41N3O
• 平均质量: 411.62324
• 单一同位素质量: 411.32496295
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N(CC1CCCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)N(CC1CCCC1)C
• InChI: InChI=1S/C26H41N3O/c1-27(20-23-10-5-6-11-23)26(30)24-12-7-16-29(21-24)25-14-18-28(19-15-25)17-13-22-8-3-2-4-9-22/h2-4,8-9,23-25H,5-7,10-21H2,1H3
• InChIKey: PPUFVBYTZIPHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopentylmethyl)-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(cyclopentylmethyl)-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(cyclopentylmethyl)-N-methyl-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.667495
• LogD (pH = 7.4): 0.69179237
• Log P: 3.769252
• 摩尔折射率: 125.7943 cm^3
• 极化性: 49.189903 Å^3

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 4.47
• LOG S: -6.02