ethyl 1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 343204
• 分子式: C20H28ClNO4
• 平均质量: 381.89362
• 单一同位素质量: 381.17068606
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2cc(c(c(c2)OC)O)Cl)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc(Cl)c(c(c1)OC)O)CC1CC1
• InChI: InChI=1S/C20H28ClNO4/c1-3-26-19(24)20(12-14-4-5-14)6-8-22(9-7-20)13-15-10-16(21)18(23)17(11-15)25-2/h10-11,14,23H,3-9,12-13H2,1-2H3
• InChIKey: AHSFWYQZCWDSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-chloro-4-hydroxy-5-methoxybenzyl)-4-(cyclopropylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.526656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2499561
• LogD (pH = 7.4): 3.6579983
• Log P: 3.703158
• 摩尔折射率: 102.1986 cm^3
• 极化性: 40.131977 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -3.72
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5