4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 642336
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n(ccn1)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H21N3O2/c1-19-10-8-18-16(19)12-20-9-2-3-15(11-20)13-4-6-14(7-5-13)17(21)22/h4-8,10,15H,2-3,9,11-12H2,1H3,(H,21,22)
• InChIKey: KHKPMFDZLTYULB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.154695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5092878
• LogD (pH = 7.4): -0.5775267
• Log P: -0.50503814
• 摩尔折射率: 85.744 cm^3
• 极化性: 32.586933 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.37
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4