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

• ChemBase编号: 343976
• 分子式: C21H26ClNO
• 平均质量: 343.89024
• 单一同位素质量: 343.17029214
• SMILES: N1(Cc2c(Cl)cccc2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccc1Cl)Cc1ccccc1C
• InChI: InChI=1S/C21H26ClNO/c1-17-7-2-3-8-18(17)13-21(16-24)11-6-12-23(15-21)14-19-9-4-5-10-20(19)22/h2-5,7-10,24H,6,11-16H2,1H3
• InChIKey: RFPPJDMWKOEHNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060423
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2280805
• LogD (pH = 7.4): 4.0010114
• Log P: 4.92305
• 摩尔折射率: 101.9291 cm^3
• 极化性: 39.637306 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: -3.08
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5