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

• ChemBase编号: 442887
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC1OCCOC1)Cc1ccccc1
• Canonical SMILES: O=c1n(CC2COCCO2)nc(n1Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H26N4O3/c24-19-22(12-15-4-2-1-3-5-15)18(16-6-8-20-9-7-16)21-23(19)13-17-14-25-10-11-26-17/h1-5,16-17,20H,6-14H2
• InChIKey: SJOXKJRVOHFUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(1,4-dioxan-2-ylmethyl)-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-(1,4-dioxan-2-ylmethyl)-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-(1,4-dioxan-2-ylmethyl)-5-piperidin-4-yl-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): -1.7123054
• LogD (pH = 7.4): -1.0589069
• Log P: 1.5098358
• 摩尔折射率: 97.7914 cm^3
• 极化性: 38.078163 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: -0.33
• LOG S: -2.84
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5