N-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 473338
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c2ncc(C(=O)NC3CCN(Cc4occc4)CC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H20N6O2/c25-18(14-3-4-17(19-10-14)24-12-20-21-13-24)22-15-5-7-23(8-6-15)11-16-2-1-9-26-16/h1-4,9-10,12-13,15H,5-8,11H2,(H,22,25)
• InChIKey: YUOVVWNVOUMUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(2-furylmethyl)piperidin-4-yl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.517442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3800845
• LogD (pH = 7.4): -0.62193334
• Log P: 0.038585998
• 摩尔折射率: 108.8089 cm^3
• 极化性: 36.13813 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.93
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5