N-(5-methoxy-2-methylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 317530
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1cc(ccc1C)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCN(CC1)C1CNCC1)C
• InChI: InChI=1S/C17H26N4O2/c1-13-3-4-15(23-2)11-16(13)19-17(22)21-9-7-20(8-10-21)14-5-6-18-12-14/h3-4,11,14,18H,5-10,12H2,1-2H3,(H,19,22)
• InChIKey: NIZCJCUCRKSODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methoxy-2-methylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-methoxy-2-methylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• 别名: N-(5-methoxy-2-methylphenyl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.122084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1695733
• LogD (pH = 7.4): -1.8909746
• Log P: 1.1114309
• 摩尔折射率: 92.2366 cm^3
• 极化性: 35.112053 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.54
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 3