{4-[(2-chlorophenyl)methyl]-1-(1-phenylpiperidin-4-yl)piperidin-4-yl}methanol

• ChemBase编号: 455945
• 分子式: C24H31ClN2O
• 平均质量: 398.96874
• 单一同位素质量: 398.2124913
• SMILES: N1(CCC(N2CCC(Cc3c(Cl)cccc3)(CC2)CO)CC1)c1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)C1CCN(CC1)c1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C24H31ClN2O/c25-23-9-5-4-6-20(23)18-24(19-28)12-16-27(17-13-24)22-10-14-26(15-11-22)21-7-2-1-3-8-21/h1-9,22,28H,10-19H2
• InChIKey: HNVUXRHNJFQZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-(1-phenylpiperidin-4-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-(1-phenylpiperidin-4-yl)piperidin-4-yl}methanol
• 别名: [4-(2-chlorobenzyl)-1'-phenyl-1,4'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.034547
• LogD (pH = 7.4): 2.2617269
• Log P: 4.447174
• 摩尔折射率: 118.3789 cm^3
• 极化性: 45.64546 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.97
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5