[1-(3-chlorobenzoyl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 507827
• 分子式: C21H24ClNO2
• 平均质量: 357.87376
• 单一同位素质量: 357.14955669
• SMILES: N1(C(=O)c2cc(Cl)ccc2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)Cl)Cc1ccccc1C
• InChI: InChI=1S/C21H24ClNO2/c1-16-6-2-3-7-18(16)13-21(15-24)10-5-11-23(14-21)20(25)17-8-4-9-19(22)12-17/h2-4,6-9,12,24H,5,10-11,13-15H2,1H3
• InChIKey: NDLIDLRPAKJSCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059603
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2796454
• LogD (pH = 7.4): 4.2796454
• Log P: 4.2796454
• 摩尔折射率: 102.2582 cm^3
• 极化性: 39.161835 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.69
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4