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

• ChemBase编号: 720313
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC(CC1)(CN1CCCCC1)O
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1N1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C19H27N3O3/c23-18(24)15-11-14-5-4-6-16(14)20-17(15)22-10-7-19(25,13-22)12-21-8-2-1-3-9-21/h11,25H,1-10,12-13H2,(H,23,24)
• InChIKey: NXLFHHBCYUYTHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5616562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0609639
• LogD (pH = 7.4): -0.8192337
• Log P: -0.72946686
• 摩尔折射率: 97.2664 cm^3
• 极化性: 36.660503 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.12
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4