N-(2-ethoxyphenyl)-4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 428384
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)Nc2c(OCC)cccc2)CC1)CC
• Canonical SMILES: CCOc1ccccc1NC(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H27N5O3/c1-3-24-17(21-22-19(24)26)13-14-9-11-23(12-10-14)18(25)20-15-7-5-6-8-16(15)27-4-2/h5-8,14H,3-4,9-13H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: SMLITIZOLWWKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyphenyl)-4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-ethoxyphenyl)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
• 别名: N-(2-ethoxyphenyl)-4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.499199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.029579
• LogD (pH = 7.4): 2.029263
• Log P: 2.029583
• 摩尔折射率: 103.7271 cm^3
• 极化性: 38.927055 Å^3
• 极化表面积: 86.27 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.94
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 6