N-(4-chloro-3-methylphenyl)-4-[3-(dimethylamino)-2-hydroxypropyl]piperazine-1-carboxamide

• ChemBase编号: 400470
• 分子式: C17H27ClN4O2
• 平均质量: 354.87488
• 单一同位素质量: 354.1822538
• SMILES: C(=O)(N1CCN(CC(CN(C)C)O)CC1)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: CN(CC(CN1CCN(CC1)C(=O)Nc1ccc(c(c1)C)Cl)O)C
• InChI: InChI=1S/C17H27ClN4O2/c1-13-10-14(4-5-16(13)18)19-17(24)22-8-6-21(7-9-22)12-15(23)11-20(2)3/h4-5,10,15,23H,6-9,11-12H2,1-3H3,(H,19,24)
• InChIKey: AAOBNLKTVNIOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-4-[3-(dimethylamino)-2-hydroxypropyl]piperazine-1-carboxamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-4-[3-(dimethylamino)-2-hydroxypropyl]piperazine-1-carboxamide
• 别名: N-(4-chloro-3-methylphenyl)-4-[3-(dimethylamino)-2-hydroxypropyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.351583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8283561
• LogD (pH = 7.4): -0.052892923
• Log P: 1.677658
• 摩尔折射率: 99.2688 cm^3
• 极化性: 37.65898 Å^3
• 极化表面积: 59.05 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: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.04
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 5