methyl 6-{[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 337897
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2nc(C(=O)OC)ccc2)CC1)C)CC
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H25N5O3/c1-4-23-16(20-21(2)18(23)25)13-8-10-22(11-9-13)12-14-6-5-7-15(19-14)17(24)26-3/h5-7,13H,4,8-12H2,1-3H3
• InChIKey: VQKNNYUTGZVFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17649575
• LogD (pH = 7.4): 1.3028018
• Log P: 1.5085274
• 摩尔折射率: 97.0207 cm^3
• 极化性: 37.28853 Å^3
• 极化表面积: 78.34 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: 6
• 质子供体: 0
• Log P: -1.17
• LOG S: -2.13
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6