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

• ChemBase编号: 520079
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C16H22N2O4/c1-22-14-12(8-11-4-2-5-13(11)17-14)15(20)18-7-3-6-16(21,9-18)10-19/h8,19,21H,2-7,9-10H2,1H3
• InChIKey: NBJKGZULQMKDOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.559282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38055152
• LogD (pH = 7.4): 0.38107583
• Log P: 0.3810828
• 摩尔折射率: 81.6924 cm^3
• 极化性: 31.047915 Å^3

Provided by Chembridge

• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.85