2-(2-methylpyrrolidin-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine

• ChemBase编号: 359880
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N2C(CCC2)C)cc1
• Canonical SMILES: CC1CCCN1c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c1-16-4-3-11-25(16)20-7-6-17(14-23-20)21(26)24-12-8-18(9-13-24)27-19-5-2-10-22-15-19/h2,5-7,10,14-16,18H,3-4,8-9,11-13H2,1H3
• InChIKey: QYWXMKOCDNUWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpyrrolidin-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(2-methylpyrrolidin-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• 别名: 2-(2-methylpyrrolidin-1-yl)-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8628225
• LogD (pH = 7.4): 2.0108895
• Log P: 2.0129786
• 摩尔折射率: 105.3021 cm^3
• 极化性: 39.735912 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4