2-(2-chlorophenyl)-2-hydroxy-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 561585
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: C(=O)(N1CCN(CC(=O)N2CCCCC2)CC1)C(c1c(Cl)cccc1)O
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)C(=O)C(c1ccccc1Cl)O
• InChI: InChI=1S/C19H26ClN3O3/c20-16-7-3-2-6-15(16)18(25)19(26)23-12-10-21(11-13-23)14-17(24)22-8-4-1-5-9-22/h2-3,6-7,18,25H,1,4-5,8-14H2
• InChIKey: PCBQBOXJDVZOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-hydroxy-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-2-hydroxy-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-(2-chlorophenyl)-2-oxo-2-{4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 12.245437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59287304
• LogD (pH = 7.4): 0.94906443
• Log P: 0.95616835
• 摩尔折射率: 101.0165 cm^3
• 极化性: 39.272915 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 2.3
• LOG S: -3.93
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4