1-[4-(ethylcarbamoyl)pyridin-2-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 538739
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2cc(C(=O)NCC)ccn2)CC1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H23N5O3/c1-3-19-16(24)14-4-7-21-15(12-14)22-9-5-18(6-10-22,17(25)26)23-11-8-20-13(23)2/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3,(H,19,24)(H,25,26)
• InChIKey: UEQIHQWBGIYVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethylcarbamoyl)pyridin-2-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(ethylcarbamoyl)pyridin-2-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{4-[(ethylamino)carbonyl]pyridin-2-yl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3187819
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.73471487
• LogD (pH = 7.4): -1.0155288
• Log P: -0.70914733
• 摩尔折射率: 97.3045 cm^3
• 极化性: 36.150623 Å^3
• 极化表面积: 100.35 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: -1.94
• LOG S: -1.46
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5