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

• ChemBase编号: 719661
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(=O)n(nc1CC1CCN(CC2COCC2)CC1)C)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)CC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C20H28N4O2/c1-22-20(25)24(18-5-3-2-4-6-18)19(21-22)13-16-7-10-23(11-8-16)14-17-9-12-26-15-17/h2-6,16-17H,7-15H2,1H3
• InChIKey: LSYZUMYGZODDLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2199
• LogD (pH = 7.4): -0.3051385
• Log P: 2.2394543
• 摩尔折射率: 101.6317 cm^3
• 极化性: 39.19792 Å^3
• 极化表面积: 48.38 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: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.31
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5