2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]quinoline-4-carboxylic acid

• ChemBase编号: 750215
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H20N4O2/c24-19(25)16-10-18(21-17-6-2-1-5-15(16)17)23-8-3-4-14(12-23)11-22-9-7-20-13-22/h1-2,5-7,9-10,13-14H,3-4,8,11-12H2,(H,24,25)
• InChIKey: BPUIYXAHGGZAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]quinoline-4-carboxylic acid
• 别名: 2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-4-quinolinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4335704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0843961
• LogD (pH = 7.4): 1.3938005
• Log P: 2.0352223
• 摩尔折射率: 96.0693 cm^3
• 极化性: 37.054455 Å^3
• 极化表面积: 71.25 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: 1.46
• LOG S: -2.9
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4