4-[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 697248
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)n(ccn1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H19N3O3/c1-19-10-8-18-15(19)16(21)20-9-2-3-14(11-20)12-4-6-13(7-5-12)17(22)23/h4-8,10,14H,2-3,9,11H2,1H3,(H,22,23)
• InChIKey: VDKFFRWZTZAWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(1-methylimidazole-2-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(1-methyl-1H-imidazol-2-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.113445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31644008
• LogD (pH = 7.4): -1.35706
• Log P: 1.4458153
• 摩尔折射率: 86.2233 cm^3
• 极化性: 32.173397 Å^3
• 极化表面积: 75.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.72
• 极化表面积: 75.43 Å^2