1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 556424
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCCN2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NCCN1CCCC1
• InChI: InChI=1S/C25H40N4O/c1-21-6-2-3-7-23(21)20-28-15-10-24(11-16-28)29-17-8-22(9-18-29)25(30)26-12-19-27-13-4-5-14-27/h2-3,6-7,22,24H,4-5,8-20H2,1H3,(H,26,30)
• InChIKey: PNSOUNOYXNUHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1'-(2-methylbenzyl)-N-[2-(1-pyrrolidinyl)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.01884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.770992
• LogD (pH = 7.4): -1.5257254
• Log P: 2.3691561
• 摩尔折射率: 125.7539 cm^3
• 极化性: 48.86471 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.05
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7