ethyl 4-[(4-chlorophenyl)methyl]-1-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 374357
• 分子式: C25H32ClNO4
• 平均质量: 445.97888
• 单一同位素质量: 445.20198619
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(C(Cc2cc(c(cc2)O)OC)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(Cc1ccc(c(c1)OC)O)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H32ClNO4/c1-4-31-24(29)25(17-19-5-8-21(26)9-6-19)11-13-27(14-12-25)18(2)15-20-7-10-22(28)23(16-20)30-3/h5-10,16,18,28H,4,11-15,17H2,1-3H3
• InChIKey: IBJZINQIECJBKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[2-(4-hydroxy-3-methoxyphenyl)-1-methylethyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.236727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5585413
• LogD (pH = 7.4): 4.299703
• Log P: 5.3126507
• 摩尔折射率: 124.12 cm^3
• 极化性: 48.49052 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -4.27
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6