ethyl 4-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 629072
• 分子式: C24H30ClNO5
• 平均质量: 447.9517
• 单一同位素质量: 447.18125075
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(Cc2cc(c(c(c2)OC)O)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc(OC)c(c(c1)OC)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H30ClNO5/c1-4-31-23(28)24(15-17-5-7-19(25)8-6-17)9-11-26(12-10-24)16-18-13-20(29-2)22(27)21(14-18)30-3/h5-8,13-14,27H,4,9-12,15-16H2,1-3H3
• InChIKey: FBGGUGOXSSGVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(4-hydroxy-3,5-dimethoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.341748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5479858
• LogD (pH = 7.4): 4.203843
• Log P: 4.443904
• 摩尔折射率: 121.4094 cm^3
• 极化性: 47.415054 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.02
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5