5-[(3-acetamidopiperidin-1-yl)methyl]-2-methoxybenzoic acid

• ChemBase编号: 741185
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(NC(=O)C)CCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCC(C1)NC(=O)C
• InChI: InChI=1S/C16H22N2O4/c1-11(19)17-13-4-3-7-18(10-13)9-12-5-6-15(22-2)14(8-12)16(20)21/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: YJLDMPGZAVVHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-acetamidopiperidin-1-yl)methyl]-2-methoxybenzoic acid
• IUPAC传统名: 5-[(3-acetamidopiperidin-1-yl)methyl]-2-methoxybenzoic acid
• 别名: 5-{[3-(acetylamino)piperidin-1-yl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2059307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8094319
• LogD (pH = 7.4): -1.9621282
• Log P: -1.8116325
• 摩尔折射率: 82.9249 cm^3
• 极化性: 31.93322 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.04
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5