2-(2-chlorophenyl)-2-hydroxy-1-{4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 319556
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C(=O)(N1CCC(CN2CCN(CC2)C)CC1)C(c1c(Cl)cccc1)O
• Canonical SMILES: CN1CCN(CC1)CC1CCN(CC1)C(=O)C(c1ccccc1Cl)O
• InChI: InChI=1S/C19H28ClN3O2/c1-21-10-12-22(13-11-21)14-15-6-8-23(9-7-15)19(25)18(24)16-4-2-3-5-17(16)20/h2-5,15,18,24H,6-14H2,1H3
• InChIKey: FGCPSQXUPIHZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-hydroxy-1-{4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-2-hydroxy-1-{4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}ethanone
• 别名: 1-(2-chlorophenyl)-2-{4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}-2-oxoethanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.02
• 极化表面积: 47.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.246461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7606752
• LogD (pH = 7.4): -0.19932483
• Log P: 1.4748163
• 摩尔折射率: 101.4434 cm^3
• 极化性: 39.55881 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4