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

• ChemBase编号: 676679
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H22N4O2/c1-24-17-14(10-12-4-2-6-15(12)21-17)18(23)22-9-3-5-13(11-22)16-19-7-8-20-16/h7-8,10,13H,2-6,9,11H2,1H3,(H,19,20)
• InChIKey: ITVWWTYHYWNKEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0456066
• LogD (pH = 7.4): 1.759425
• Log P: 1.8021579
• 摩尔折射率: 91.0447 cm^3
• 极化性: 34.33211 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.3
• LOG S: -2.69
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3