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

• ChemBase编号: 604627
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(nn(c1=O)CC1CCC1)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(CC2CCC2)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C18H24N4O/c23-18-21(13-14-6-4-7-14)20-17(15-8-5-11-19-12-15)22(18)16-9-2-1-3-10-16/h1-3,9-10,14-15,19H,4-8,11-13H2
• InChIKey: CYUQYUFFWSONAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(cyclobutylmethyl)-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(cyclobutylmethyl)-4-phenyl-5-piperidin-3-yl-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): -0.105419464
• LogD (pH = 7.4): 1.14613
• Log P: 3.0300834
• 摩尔折射率: 89.5572 cm^3
• 极化性: 34.820686 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.72
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4