4-benzyl-1-(cyclobutylmethyl)-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 816523
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC1CCC1)Cc1ccccc1
• Canonical SMILES: O=c1n(CC2CCC2)nc(n1Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H26N4O/c24-19-22(13-15-5-2-1-3-6-15)18(17-9-11-20-12-10-17)21-23(19)14-16-7-4-8-16/h1-3,5-6,16-17,20H,4,7-14H2
• InChIKey: BELYGSPVTBEZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(cyclobutylmethyl)-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-(cyclobutylmethyl)-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-(cyclobutylmethyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28145063
• LogD (pH = 7.4): 0.37194788
• Log P: 2.9406908
• 摩尔折射率: 94.5462 cm^3
• 极化性: 36.677425 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.79
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5