3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-pentylpiperidine-1-carboxamide

• ChemBase编号: 627608
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)NCCCCC)CCC1)c1ccccc1
• Canonical SMILES: CCCCCNC(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H27N5O2/c1-2-3-7-12-20-18(25)23-13-8-9-15(14-23)17-21-22-19(26)24(17)16-10-5-4-6-11-16/h4-6,10-11,15H,2-3,7-9,12-14H2,1H3,(H,20,25)(H,22,26)
• InChIKey: CQDYONCBKKAQGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.253635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.849731
• LogD (pH = 7.4): 2.8442178
• Log P: 2.849802
• 摩尔折射率: 99.7314 cm^3
• 极化性: 38.22267 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.7
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6