N-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 825358
• 分子式: C17H25ClN4O2
• 平均质量: 352.859
• 单一同位素质量: 352.16660374
• SMILES: C(=O)(N1CC(N2CCN(CC2)C)CC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(C1)N1CCN(CC1)C)Cl
• InChI: InChI=1S/C17H25ClN4O2/c1-20-7-9-21(10-8-20)14-5-6-22(12-14)17(23)19-15-11-13(18)3-4-16(15)24-2/h3-4,11,14H,5-10,12H2,1-2H3,(H,19,23)
• InChIKey: MAXNXKCDMYGUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6983795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0226246
• LogD (pH = 7.4): 0.75160265
• Log P: 1.5851022
• 摩尔折射率: 97.2949 cm^3
• 极化性: 37.068306 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 0.9
• LOG S: -2.54
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3