1-(4-methyl-1H-imidazole-2-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 354648
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1[nH]cc(n1)C)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-11-3-4-13(10-18-11)25-17(16(23)24)5-7-21(8-6-17)15(22)14-19-9-12(2)20-14/h3-4,9-10H,5-8H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: HHKIOFDLJWGVLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.449361
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0035446
• LogD (pH = 7.4): -3.342283
• Log P: -1.6696118
• 摩尔折射率: 88.4965 cm^3
• 极化性: 33.820038 Å^3
• 极化表面积: 108.41 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: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 4