methyl 3-[2-(2-acetamidoethyl)piperidine-1-carbonyl]-5-methoxybenzoate

• ChemBase编号: 403112
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)c1cc(C(=O)OC)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)C(=O)OC)C(=O)N1CCCCC1CCNC(=O)C
• InChI: InChI=1S/C19H26N2O5/c1-13(22)20-8-7-16-6-4-5-9-21(16)18(23)14-10-15(19(24)26-3)12-17(11-14)25-2/h10-12,16H,4-9H2,1-3H3,(H,20,22)
• InChIKey: DIEBECQMVMQENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-acetamidoethyl)piperidine-1-carbonyl]-5-methoxybenzoate
• IUPAC传统名: methyl 3-[2-(2-acetamidoethyl)piperidine-1-carbonyl]-5-methoxybenzoate
• 别名: methyl 3-({2-[2-(acetylamino)ethyl]-1-piperidinyl}carbonyl)-5-methoxybenzoate

理论计算性质

JChem

• Acid pKa: 15.023942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1089995
• LogD (pH = 7.4): 1.1089996
• Log P: 1.1089997
• 摩尔折射率: 97.4895 cm^3
• 极化性: 37.20235 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.88
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7