N-{4-chloro-3-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 680883
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C16H22ClN3O3/c1-11(22)18-12-3-4-15(17)14(9-12)16(23)20-7-6-19(2)13(10-20)5-8-21/h3-4,9,13,21H,5-8,10H2,1-2H3,(H,18,22)
• InChIKey: XHOLTPVBUFLUCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-chloro-3-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{4-chloro-3-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]phenyl}acetamide
• 别名: N-(4-chloro-3-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.003912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0190847
• LogD (pH = 7.4): 0.27162993
• Log P: 0.38973767
• 摩尔折射率: 91.4756 cm^3
• 极化性: 34.283813 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.77
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4