N-[(1-ethylpyrrolidin-3-yl)methyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 378436
• 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)NCC2CN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(C1)CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H42N4O/c1-3-28-13-8-22(19-28)18-27-26(31)23-9-16-30(17-10-23)25-11-14-29(15-12-25)20-24-7-5-4-6-21(24)2/h4-7,22-23,25H,3,8-20H2,1-2H3,(H,27,31)
• InChIKey: REYJEWLALHABBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-3-yl)methyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-3-yl)methyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-[(1-ethyl-3-pyrrolidinyl)methyl]-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.085436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.2613745
• LogD (pH = 7.4): -2.3637536
• Log P: 2.3859172
• 摩尔折射率: 130.5117 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: 1.66
• LOG S: -2.38
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6