4-(hydroxymethyl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-ol

• ChemBase编号: 723569
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(C(=O)N2CCC(CC2)(O)CO)c(nc2c(c1)CCC2)OC
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C16H22N2O4/c1-22-14-12(9-11-3-2-4-13(11)17-14)15(20)18-7-5-16(21,10-19)6-8-18/h9,19,21H,2-8,10H2,1H3
• InChIKey: FOZALYYUKRICDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07685238
• LogD (pH = 7.4): -0.076326996
• Log P: -0.07632013
• 摩尔折射率: 81.9132 cm^3
• 极化性: 31.047934 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.99
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3