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

• ChemBase编号: 324710
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2CC(C(=O)c3ncccc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H23N3O3/c1-27-20-16(12-14-6-4-9-17(14)23-20)21(26)24-11-5-7-15(13-24)19(25)18-8-2-3-10-22-18/h2-3,8,10,12,15H,4-7,9,11,13H2,1H3
• InChIKey: JXJQFUUIKXELOW-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}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 2-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidine-3-carbonyl)pyridine
• 别名: {1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3-piperidinyl}(2-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.278881
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5222576
• LogD (pH = 7.4): 2.5233743
• Log P: 2.5233886
• 摩尔折射率: 101.5231 cm^3
• 极化性: 38.51746 Å^3
• 极化表面积: 72.39 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: 0
• Log P: 2.48
• LOG S: -3.98
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4