1-(1,4-dioxan-2-ylmethyl)-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 406864
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC1OCCOC1)c1ccccc1
• Canonical SMILES: O=c1n(CC2COCCO2)nc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C19H26N4O3/c24-19-22(13-17-14-25-10-11-26-17)21-18(12-15-6-8-20-9-7-15)23(19)16-4-2-1-3-5-16/h1-5,15,17,20H,6-14H2
• InChIKey: ZCHBWEYSQNNTJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(1,4-dioxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-(1,4-dioxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5996405
• LogD (pH = 7.4): -1.1426481
• Log P: 1.6319226
• 摩尔折射率: 97.5315 cm^3
• 极化性: 38.063995 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.96
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5