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

• ChemBase编号: 632352
• 分子式: C26H42N4O
• 平均质量: 426.63788
• 单一同位素质量: 426.33586198
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H42N4O/c1-3-29-14-6-9-25(29)19-27-26(31)22-10-17-30(18-11-22)24-12-15-28(16-13-24)20-23-8-5-4-7-21(23)2/h4-5,7-8,22,24-25H,3,6,9-20H2,1-2H3,(H,27,31)
• InChIKey: BGLNCHCOIDMHPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.037767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.557391
• LogD (pH = 7.4): -1.3686273
• Log P: 2.7857313
• 摩尔折射率: 130.1727 cm^3
• 极化性: 50.709896 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: 2.79
• LOG S: -2.14
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6