N4-(furan-2-ylmethyl)-N1-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}piperidine-1,4-dicarboxamide

• ChemBase编号: 765816
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Nc1cccn2c1nc(n2)C)NCc1ccco1
• InChI: InChI=1S/C19H22N6O3/c1-13-21-17-16(5-2-8-25(17)23-13)22-19(27)24-9-6-14(7-10-24)18(26)20-12-15-4-3-11-28-15/h2-5,8,11,14H,6-7,9-10,12H2,1H3,(H,20,26)(H,22,27)
• InChIKey: UBWHGKPEUNLERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(furan-2-ylmethyl)-N1-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}piperidine-1,4-dicarboxamide
• IUPAC传统名: N4-(furan-2-ylmethyl)-N1-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}piperidine-1,4-dicarboxamide
• 别名: N~4~-(2-furylmethyl)-N~1~-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.113668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6075562
• LogD (pH = 7.4): 1.6076179
• Log P: 1.6077007
• 摩尔折射率: 114.8135 cm^3
• 极化性: 38.235798 Å^3
• 极化表面积: 104.77 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.13
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 4