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

• ChemBase编号: 687116
• 分子式: C21H26ClNO
• 平均质量: 343.89024
• 单一同位素质量: 343.17029214
• SMILES: N1(CCc2ccccc2)CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)CCc1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClNO/c22-20-9-5-4-8-19(20)16-21(17-24)11-14-23(15-12-21)13-10-18-6-2-1-3-7-18/h1-9,24H,10-17H2
• InChIKey: RLWFNIDPTPYCJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094886
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2231221
• LogD (pH = 7.4): 2.662779
• Log P: 4.5423822
• 摩尔折射率: 101.7969 cm^3
• 极化性: 39.636524 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.49
• LOG S: -3.77
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6