1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 557299
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CCC(CC2)CCn2nccc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H26N4O2/c1-26-19-17(14-16-4-2-5-18(16)22-19)20(25)23-11-6-15(7-12-23)8-13-24-10-3-9-21-24/h3,9-10,14-15H,2,4-8,11-13H2,1H3
• InChIKey: RGTFFEUBKFVLQZ-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-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 2-methoxy-3-({4-[2-(1H-pyrazol-1-yl)ethyl]-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): 2.4362433
• LogD (pH = 7.4): 2.4369035
• Log P: 2.4369118
• 摩尔折射率: 111.9274 cm^3
• 极化性: 37.922806 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.71
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5