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

• ChemBase编号: 821206
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C20H31N3O2/c1-16-15-18(25-2)8-9-19(16)21-20(24)23-13-4-3-7-17(23)10-14-22-11-5-6-12-22/h8-9,15,17H,3-7,10-14H2,1-2H3,(H,21,24)
• InChIKey: XJEOPFBCSWHZEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27354503
• LogD (pH = 7.4): 1.1070349
• Log P: 3.0750477
• 摩尔折射率: 103.1332 cm^3
• 极化性: 39.108875 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.29
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5