2-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 357270
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CCN(Cc2c3c([nH]cc3)ccc2)CC1
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1N1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C22H24N4O2/c27-22(28)18-13-15-3-1-5-19(15)24-21(18)26-11-9-25(10-12-26)14-16-4-2-6-20-17(16)7-8-23-20/h2,4,6-8,13,23H,1,3,5,9-12,14H2,(H,27,28)
• InChIKey: STLOQGBJKLFMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4725306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31750667
• LogD (pH = 7.4): 0.91088706
• Log P: 0.91024053
• 摩尔折射率: 110.106 cm^3
• 极化性: 42.338303 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 1.25
• LOG S: -3.02
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4