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

• ChemBase编号: 673383
• 分子式: C21H26ClNO
• 平均质量: 343.89024
• 单一同位素质量: 343.17029214
• SMILES: N1(Cc2c(C)cccc2)CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccccc1C)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClNO/c1-17-6-2-3-8-19(17)15-23-12-10-21(16-24,11-13-23)14-18-7-4-5-9-20(18)22/h2-9,24H,10-16H2,1H3
• InChIKey: GWMCLSGWWIWARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl}methanol
• 别名: [4-(2-chlorobenzyl)-1-(2-methylbenzyl)-4-piperidinyl]methanol

理论计算性质

Provided by Chembridge

• Log P: 4.8
• LOG S: -4.02
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 102.0831 cm^3
• 极化性: 39.63365 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.094885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4624697
• LogD (pH = 7.4): 2.9273417
• Log P: 4.7671423