[4-(2-phenoxyethyl)-1-(quinolin-8-ylmethyl)piperidin-4-yl]methanol

• ChemBase编号: 387021
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(c2ncccc2ccc1)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C24H28N2O2/c27-19-24(13-17-28-22-9-2-1-3-10-22)11-15-26(16-12-24)18-21-7-4-6-20-8-5-14-25-23(20)21/h1-10,14,27H,11-13,15-19H2
• InChIKey: BNJVCMNPOJJHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-phenoxyethyl)-1-(quinolin-8-ylmethyl)piperidin-4-yl]methanol
• IUPAC传统名: [4-(2-phenoxyethyl)-1-(quinolin-8-ylmethyl)piperidin-4-yl]methanol
• 别名: [4-(2-phenoxyethyl)-1-(8-quinolinylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3294557
• LogD (pH = 7.4): 1.8816097
• Log P: 3.571
• 摩尔折射率: 112.252 cm^3
• 极化性: 45.27077 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.96
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7