N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 791371
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(CO)CCCC1)CCNC(=O)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C20H31N3O2/c24-16-19-5-1-2-13-23(19)14-10-21-20(25)18-8-6-17(7-9-18)15-22-11-3-4-12-22/h6-9,19,24H,1-5,10-16H2,(H,21,25)
• InChIKey: NOMGUUJWBLGWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.703968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1383553
• LogD (pH = 7.4): -0.81693184
• Log P: 1.6334321
• 摩尔折射率: 102.2404 cm^3
• 极化性: 39.31115 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.39
• LOG S: -2.91
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7