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

• ChemBase编号: 448622
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2cc(c(cc2)OC)C)CC1)C)CC
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C20H30N4O2/c1-5-24-19(21-22(3)20(24)25)13-16-8-10-23(11-9-16)14-17-6-7-18(26-4)15(2)12-17/h6-7,12,16H,5,8-11,13-14H2,1-4H3
• InChIKey: CNSKTOAMWOAKOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(4-methoxy-3-methylbenzyl)piperidin-4-yl]methyl}-2-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): -0.14006248
• LogD (pH = 7.4): 1.5026255
• Log P: 2.9997523
• 摩尔折射率: 104.126 cm^3
• 极化性: 39.846703 Å^3
• 极化表面积: 48.38 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.83
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 6