N-(2-chloro-6-methylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 637627
• 分子式: C16H23ClN4O
• 平均质量: 322.83302
• 单一同位素质量: 322.15603906
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1CCN(CC1)C1CCNC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCNC1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C16H23ClN4O/c1-12-3-2-4-14(17)15(12)19-16(22)21-9-7-20(8-10-21)13-5-6-18-11-13/h2-4,13,18H,5-11H2,1H3,(H,19,22)
• InChIKey: TUBNRSNQUVHIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.162977
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4057839
• LogD (pH = 7.4): -1.1289833
• Log P: 1.6431667
• 摩尔折射率: 90.5782 cm^3
• 极化性: 34.47806 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.65
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2