1-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 758242
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(nn(c1=O)C)C1CCN(CC2COCC2)CC1)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)C1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C19H26N4O2/c1-21-19(24)23(17-5-3-2-4-6-17)18(20-21)16-7-10-22(11-8-16)13-15-9-12-25-14-15/h2-6,15-16H,7-14H2,1H3
• InChIKey: QHQXEFFESVVXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-[1-(tetrahydrofuran-3-ylmethyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 极化性: 37.357708 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3616948
• LogD (pH = 7.4): -0.17337096
• Log P: 2.050853
• 摩尔折射率: 97.0566 cm^3

Provided by Chembridge

• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.29