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

• ChemBase编号: 580558
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc(C(=O)OC)ccc2)CC1)CC
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H25N5O3/c1-3-23-16(20-21-18(23)25)11-13-7-9-22(10-8-13)12-14-5-4-6-15(19-14)17(24)26-2/h4-6,13H,3,7-12H2,1-2H3,(H,21,25)
• InChIKey: AQOXQAYJQGVVQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.244008
• LogD (pH = 7.4): 1.2544371
• Log P: 1.4734528
• 摩尔折射率: 96.6991 cm^3
• 极化性: 37.28853 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.9
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7