3-(cyclopropylmethyl)-1-(2,6-dimethoxypyridine-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 825909
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC3CC3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-24-14-7-6-13(15(19-14)25-2)16(21)20-9-3-8-18(11-20,17(22)23)10-12-4-5-12/h6-7,12H,3-5,8-11H2,1-2H3,(H,22,23)
• InChIKey: BUWYWHZDDDZXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(2,6-dimethoxypyridine-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(2,6-dimethoxypyridine-3-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6343856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5619493
• LogD (pH = 7.4): -0.90630627
• Log P: 2.4246013
• 摩尔折射率: 91.0036 cm^3
• 极化性: 34.863277 Å^3
• 极化表面积: 88.96 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: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.12
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 6