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

• ChemBase编号: 743187
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C20H31N3O/c1-17-7-9-18(10-8-17)16-21-20(24)23-14-3-2-6-19(23)11-15-22-12-4-5-13-22/h7-10,19H,2-6,11-16H2,1H3,(H,21,24)
• InChIKey: AFGXYZCYJBFWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[(4-methylphenyl)methyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(4-methylbenzyl)-2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.580888
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.40896928
• LogD (pH = 7.4): 0.9716108
• Log P: 2.9396238
• 摩尔折射率: 99.7242 cm^3
• 极化性: 38.452614 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.6
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5