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

• ChemBase编号: 655557
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCc2cocc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cocc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H22N4O3/c26-21(17-3-4-20(24-13-17)23-12-16-7-11-27-15-16)25-9-5-18(6-10-25)28-19-2-1-8-22-14-19/h1-4,7-8,11,13-15,18H,5-6,9-10,12H2,(H,23,24)
• InChIKey: CAJHICULWQKQED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.939924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2348614
• LogD (pH = 7.4): 1.4174075
• Log P: 1.4200588
• 摩尔折射率: 106.2335 cm^3
• 极化性: 39.569412 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.56
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6