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

• ChemBase编号: 858541
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C21H25N3O3/c1-14-6-7-18(22-13-14)21(26)8-10-24(11-9-21)20(25)16-12-15-4-3-5-17(15)23-19(16)27-2/h6-7,12-13,26H,3-5,8-11H2,1-2H3
• InChIKey: NBHPLEIATPJHRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9007322
• LogD (pH = 7.4): 2.018114
• Log P: 2.0198543
• 摩尔折射率: 102.7458 cm^3
• 极化性: 38.995308 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 1.65
• LOG S: -3.29
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3