N-(2-chloro-4-methylphenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide

• ChemBase编号: 603286
• 分子式: C14H20ClN3O2
• 平均质量: 297.7805
• 单一同位素质量: 297.12440458
• SMILES: C(=O)(N1CC(N(CC1)C)CO)Nc1c(cc(cc1)C)Cl
• Canonical SMILES: OCC1CN(CCN1C)C(=O)Nc1ccc(cc1Cl)C
• InChI: InChI=1S/C14H20ClN3O2/c1-10-3-4-13(12(15)7-10)16-14(20)18-6-5-17(2)11(8-18)9-19/h3-4,7,11,19H,5-6,8-9H2,1-2H3,(H,16,20)
• InChIKey: MLUMAWZVAOQHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-methylphenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-methylphenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide
• 别名: N-(2-chloro-4-methylphenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.254158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31365156
• LogD (pH = 7.4): 1.5558815
• Log P: 1.6590135
• 摩尔折射率: 81.2497 cm^3
• 极化性: 30.638998 Å^3
• 极化表面积: 55.81 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: 1.75
• LOG S: -2.87
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2