ethyl 1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 562922
• 分子式: C24H30ClNO5
• 平均质量: 447.9517
• 单一同位素质量: 447.18125075
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C24H30ClNO5/c1-3-30-23(28)24(11-14-31-19-7-5-4-6-8-19)9-12-26(13-10-24)17-18-15-22(29-2)21(27)16-20(18)25/h4-8,15-16,27H,3,9-14,17H2,1-2H3
• InChIKey: FXODFKSCTMISKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2-chloro-4-hydroxy-5-methoxybenzyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.170523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9815288
• LogD (pH = 7.4): 4.365949
• Log P: 4.531319
• 摩尔折射率: 121.0398 cm^3
• 极化性: 47.418953 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.97
• LOG S: -4.36
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7