methyl 4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)benzoate

• ChemBase编号: 614844
• 分子式: C22H26ClNO3
• 平均质量: 387.89974
• 单一同位素质量: 387.16012138
• SMILES: C(=O)(c1ccc(CN2CCC(Cc3c(Cl)cccc3)(CC2)CO)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)(CO)Cc1ccccc1Cl
• InChI: InChI=1S/C22H26ClNO3/c1-27-21(26)18-8-6-17(7-9-18)15-24-12-10-22(16-25,11-13-24)14-19-4-2-3-5-20(19)23/h2-9,25H,10-16H2,1H3
• InChIKey: FSRHKKMJWIBFER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3533437
• LogD (pH = 7.4): 3.0981982
• Log P: 4.257198
• 摩尔折射率: 109.0672 cm^3
• 极化性: 42.271076 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.05
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6