N-(oxan-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 618519
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC2COCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCOC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c26-21(16-5-6-20(23-13-16)24-17-3-2-12-27-15-17)25-10-7-18(8-11-25)28-19-4-1-9-22-14-19/h1,4-6,9,13-14,17-18H,2-3,7-8,10-12,15H2,(H,23,24)
• InChIKey: PRHBKSDAXUGRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(oxan-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: 5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}-N-(tetrahydro-2H-pyran-3-yl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.40284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7907725
• LogD (pH = 7.4): 0.971312
• Log P: 0.9739293
• 摩尔折射率: 107.3622 cm^3
• 极化性: 40.443058 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.97
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5