N-(2-chloro-5-methylphenyl)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carboxamide

• ChemBase编号: 742294
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: C(=O)(N1CC(N(CC1)CC(C)C)CCO)Nc1c(ccc(c1)C)Cl
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)Nc1cc(C)ccc1Cl
• InChI: InChI=1S/C18H28ClN3O2/c1-13(2)11-21-7-8-22(12-15(21)6-9-23)18(24)20-17-10-14(3)4-5-16(17)19/h4-5,10,13,15,23H,6-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: UDJPYPLLGQMXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-methylphenyl)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-5-methylphenyl)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carboxamide
• 别名: N-(2-chloro-5-methylphenyl)-3-(2-hydroxyethyl)-4-isobutylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.058827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5121296
• LogD (pH = 7.4): 2.2743514
• Log P: 2.9632764
• 摩尔折射率: 99.8593 cm^3
• 极化性: 37.98132 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.05
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5