2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 445832
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H22N4O2/c23-18(24)15-9-14-4-1-5-16(14)20-17(15)22-7-2-3-13(11-22)10-21-8-6-19-12-21/h6,8-9,12-13H,1-5,7,10-11H2,(H,23,24)
• InChIKey: HQCLWRGWTSTKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6685019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06815223
• LogD (pH = 7.4): 0.7108651
• Log P: 0.78415674
• 摩尔折射率: 92.4485 cm^3
• 极化性: 34.205708 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: 1.6
• LOG S: -2.95
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4