4-(1-hydroxy-2-phenylethyl)-N-(quinolin-7-yl)piperidine-1-carboxamide

• ChemBase编号: 405700
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)Nc1cc2ncccc2cc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1ccc2c(c1)nccc2)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-22(15-17-5-2-1-3-6-17)19-10-13-26(14-11-19)23(28)25-20-9-8-18-7-4-12-24-21(18)16-20/h1-9,12,16,19,22,27H,10-11,13-15H2,(H,25,28)
• InChIKey: XUBUHNVRQWUZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxy-2-phenylethyl)-N-(quinolin-7-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(1-hydroxy-2-phenylethyl)-N-(quinolin-7-yl)piperidine-1-carboxamide
• 别名: 4-(1-hydroxy-2-phenylethyl)-N-quinolin-7-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.142965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3189995
• LogD (pH = 7.4): 3.3337862
• Log P: 3.3339791
• 摩尔折射率: 110.8925 cm^3
• 极化性: 43.436306 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.48
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4