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

• ChemBase编号: 458307
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H22N4O2/c1-24-17-14(10-12-4-2-6-15(12)20-17)18(23)22-9-3-5-13(11-22)16-7-8-19-21-16/h7-8,10,13H,2-6,9,11H2,1H3,(H,19,21)
• InChIKey: IRNHVIURPUYNEV-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}-3-(1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(2H-pyrazol-3-yl)piperidine
• 别名: 2-methoxy-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• Acid pKa: 13.548873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8302393
• LogD (pH = 7.4): 1.8309219
• Log P: 1.830931
• 摩尔折射率: 92.3357 cm^3
• 极化性: 34.32541 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: 2.01
• LOG S: -3.3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3