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

• ChemBase编号: 786703
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C17H21N3O2/c21-17(22)16-6-2-1-5-15(16)12-19-8-3-4-14(10-19)11-20-9-7-18-13-20/h1-2,5-7,9,13-14H,3-4,8,10-12H2,(H,21,22)
• InChIKey: FHPGQBUQAYHDAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2311602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1815003
• LogD (pH = 7.4): -0.70297575
• Log P: -0.690191
• 摩尔折射率: 85.9486 cm^3
• 极化性: 32.66416 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.86
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5