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

• ChemBase编号: 660748
• 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(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H21N3O2/c1-19-9-7-18-16(19)12-20-8-3-6-15(11-20)13-4-2-5-14(10-13)17(21)22/h2,4-5,7,9-10,15H,3,6,8,11-12H2,1H3,(H,21,22)
• InChIKey: KKFXZBBVNIWMKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4982197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.499785
• LogD (pH = 7.4): -0.5791107
• Log P: -0.49643484
• 摩尔折射率: 85.744 cm^3
• 极化性: 32.586834 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