3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(naphthalen-1-yl)piperidine-1-carboxamide

• ChemBase编号: 459471
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)Nc2c3c(ccc2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c1-2-25-18(22-23-20(25)27)15-9-6-12-24(13-15)19(26)21-17-11-5-8-14-7-3-4-10-16(14)17/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3,(H,21,26)(H,23,27)
• InChIKey: SXDPXJIQZNASBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1317625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7872195
• LogD (pH = 7.4): 2.7864847
• Log P: 2.787229
• 摩尔折射率: 104.2364 cm^3
• 极化性: 40.1907 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.9
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3