N-(4-chloro-2-methylphenyl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide

• ChemBase编号: 614727
• 分子式: C16H24ClN3O3
• 平均质量: 341.83306
• 单一同位素质量: 341.15061932
• SMILES: C(=O)(N1CCN(CC1)CCOCCO)Nc1c(cc(cc1)Cl)C
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C16H24ClN3O3/c1-13-12-14(17)2-3-15(13)18-16(22)20-6-4-19(5-7-20)8-10-23-11-9-21/h2-3,12,21H,4-11H2,1H3,(H,18,22)
• InChIKey: SGKSPEDZCDSWNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.54239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32729444
• LogD (pH = 7.4): 1.4731871
• Log P: 1.5522709
• 摩尔折射率: 92.623 cm^3
• 极化性: 35.01335 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6
• 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: -2.71
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6