{3-[(3-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 507525
• 分子式: C21H26ClNO
• 平均质量: 343.89024
• 单一同位素质量: 343.17029214
• SMILES: N1(Cc2c(C)cccc2)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccc1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClNO/c1-17-6-2-3-8-19(17)14-23-11-5-10-21(15-23,16-24)13-18-7-4-9-20(22)12-18/h2-4,6-9,12,24H,5,10-11,13-16H2,1H3
• InChIKey: LDFGEXFIRVWMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5923879
• LogD (pH = 7.4): 3.0105407
• Log P: 4.92305
• 摩尔折射率: 101.9291 cm^3
• 极化性: 39.6331 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.8
• LOG S: -3.92
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5