methyl 3-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-5-methoxybenzoate

• ChemBase编号: 690940
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OC)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: COc1cc(cc(c1)C(=O)OC)C(=O)N1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C20H28N2O5/c1-26-18-12-14(11-15(13-18)20(25)27-2)19(24)22-7-3-16(4-8-22)21-9-5-17(23)6-10-21/h11-13,16-17,23H,3-10H2,1-2H3
• InChIKey: VMJUHGBZYYDVSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-5-methoxybenzoate
• IUPAC传统名: methyl 3-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-5-methoxybenzoate
• 别名: methyl 3-[(4-hydroxy-1,4'-bipiperidin-1'-yl)carbonyl]-5-methoxybenzoate

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7478747
• LogD (pH = 7.4): -1.1628854
• Log P: 0.46190965
• 摩尔折射率: 102.5937 cm^3
• 极化性: 39.237965 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.78
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5