methyl 2-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}benzoate

• ChemBase编号: 681762
• 分子式: C22H24ClNO4
• 平均质量: 401.88326
• 单一同位素质量: 401.13938593
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(CC1)(CO)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClNO4/c1-28-21(27)19-5-3-2-4-18(19)20(26)24-12-10-22(15-25,11-13-24)14-16-6-8-17(23)9-7-16/h2-9,25H,10-15H2,1H3
• InChIKey: RGMCFRLAEMIYLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6137936
• LogD (pH = 7.4): 3.6137936
• Log P: 3.6137936
• 摩尔折射率: 109.3963 cm^3
• 极化性: 41.7615 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.86
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5