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

• ChemBase编号: 693446
• 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(N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c26-21(17-6-7-20(23-15-17)24-11-2-1-3-12-24)25-13-8-18(9-14-25)27-19-5-4-10-22-16-19/h4-7,10,15-16,18H,1-3,8-9,11-14H2
• InChIKey: SKBKWKGJYVRAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(piperidin-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• 别名: 2-piperidin-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): 1.8852918
• LogD (pH = 7.4): 2.0387979
• Log P: 2.0409722
• 摩尔折射率: 105.4843 cm^3
• 极化性: 39.736015 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: 2.04
• LOG S: -3.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4