2-(4-carbamoylpiperidin-1-yl)-2-(2,6-dimethoxypyridin-3-yl)acetic acid

• ChemBase编号: 352496
• 分子式: C15H21N3O5
• 平均质量: 323.34434
• 单一同位素质量: 323.14812079
• SMILES: c1(c(nc(cc1)OC)OC)C(N1CCC(C(=O)N)CC1)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(C(=O)O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C15H21N3O5/c1-22-11-4-3-10(14(17-11)23-2)12(15(20)21)18-7-5-9(6-8-18)13(16)19/h3-4,9,12H,5-8H2,1-2H3,(H2,16,19)(H,20,21)
• InChIKey: ZPXXYDRENXCGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-carbamoylpiperidin-1-yl)-2-(2,6-dimethoxypyridin-3-yl)acetic acid
• IUPAC传统名: (4-carbamoylpiperidin-1-yl)(2,6-dimethoxypyridin-3-yl)acetic acid
• 别名: [4-(aminocarbonyl)piperidin-1-yl](2,6-dimethoxypyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.9501477
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1997666
• LogD (pH = 7.4): -2.2544806
• Log P: -2.1992671
• 摩尔折射率: 82.0312 cm^3
• 极化性: 31.819288 Å^3
• 极化表面积: 114.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.23
• LOG S: -5.13
• 极化表面积: 114.98 Å^2
• 可自由旋转的化学键: 6