{3-[(3-chlorophenyl)methyl]-1-(1-phenylpiperidin-4-yl)piperidin-3-yl}methanol

• ChemBase编号: 569268
• 分子式: C24H31ClN2O
• 平均质量: 398.96874
• 单一同位素质量: 398.2124913
• SMILES: N1(CC(Cc2cc(Cl)ccc2)(CO)CCC1)C1CCN(CC1)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)c1ccccc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H31ClN2O/c25-21-7-4-6-20(16-21)17-24(19-28)12-5-13-27(18-24)23-10-14-26(15-11-23)22-8-2-1-3-9-22/h1-4,6-9,16,23,28H,5,10-15,17-19H2
• InChIKey: URDWDNQXQXHJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(1-phenylpiperidin-4-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(1-phenylpiperidin-4-yl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1'-phenyl-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.060438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.218437
• LogD (pH = 7.4): 2.5362408
• Log P: 4.6030817
• 摩尔折射率: 118.2249 cm^3
• 极化性: 45.644913 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: -5.13
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5