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

• ChemBase编号: 782551
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1(c(=O)n(nc1CC1CCN(CC(c2ccccc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)CC(c2ccccc2)C)nn(c1=O)C
• InChI: InChI=1S/C20H30N4O/c1-4-24-19(21-22(3)20(24)25)14-17-10-12-23(13-11-17)15-16(2)18-8-6-5-7-9-18/h5-9,16-17H,4,10-15H2,1-3H3
• InChIKey: DYHDNYGHUJLJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(2-phenylpropyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{[1-(2-phenylpropyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(2-phenylpropyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13428378
• LogD (pH = 7.4): 0.9641702
• Log P: 3.297636
• 摩尔折射率: 101.8482 cm^3
• 极化性: 39.175537 Å^3
• 极化表面积: 39.15 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: 0
• Log P: 1.68
• LOG S: -3.13
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6