3-(2-chlorophenyl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 506993
• 分子式: C23H28ClNO2
• 平均质量: 385.92692
• 单一同位素质量: 385.18085682
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCc2ccccc2)CCN(CC1)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C23H28ClNO2/c24-21-9-5-4-8-20(21)10-11-22(27)25-16-14-23(18-26,15-17-25)13-12-19-6-2-1-3-7-19/h1-9,26H,10-18H2
• InChIKey: HPKMVEILZQJJQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]propan-1-one
• 别名: [1-[3-(2-chlorophenyl)propanoyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4796195
• LogD (pH = 7.4): 4.4796195
• Log P: 4.4796195
• 摩尔折射率: 110.6244 cm^3
• 极化性: 43.065617 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.31
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7