1-[2-(4-chlorophenyl)ethyl]-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 437065
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)CCO)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H28ClN3O3/c21-18-4-1-16(2-5-18)7-8-24-15-17(3-6-19(24)26)20(27)23-11-9-22(10-12-23)13-14-25/h1-2,4-5,17,25H,3,6-15H2
• InChIKey: MOBBFTOTMNSIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(4-chlorophenyl)ethyl]-5-{[4-(2-hydroxyethyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4059277
• LogD (pH = 7.4): 0.7909346
• Log P: 0.8818935
• 摩尔折射率: 105.9719 cm^3
• 极化性: 41.10589 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 2.05
• LOG S: -1.52
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6