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

• ChemBase编号: 411461
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H23N3O2/c1-25-19-15(13-14-7-6-9-16(14)22-19)20(24)23-12-5-3-10-18(23)17-8-2-4-11-21-17/h2,4,8,11,13,18H,3,5-7,9-10,12H2,1H3
• InChIKey: KWQJPQBPAXPONO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0077574
• LogD (pH = 7.4): 3.0223591
• Log P: 3.0225487
• 摩尔折射率: 95.8278 cm^3
• 极化性: 36.600395 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.44
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3