1-(3-carbamoyl-6-methylpyridin-2-yl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 730293
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2c(C(=O)N)ccc(n2)C)CC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCC(CC1)(C(=O)O)n1ccnc1C)C(=O)N
• InChI: InChI=1S/C17H21N5O3/c1-11-3-4-13(14(18)23)15(20-11)21-8-5-17(6-9-21,16(24)25)22-10-7-19-12(22)2/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,18,23)(H,24,25)
• InChIKey: NLUILIKRFDTKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carbamoyl-6-methylpyridin-2-yl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-carbamoyl-6-methylpyridin-2-yl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[3-(aminocarbonyl)-6-methylpyridin-2-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5320187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6667472
• LogD (pH = 7.4): -1.4752641
• Log P: -1.3218353
• 摩尔折射率: 92.2507 cm^3
• 极化性: 34.248417 Å^3
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.94
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 4