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

• ChemBase编号: 314707
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(onc2C)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1onc(c1CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-18(15(2)27-23-14)13-24-10-8-17(9-11-24)19-21-22-20(26)25(19)12-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H,22,26)
• InChIKey: OQPYDJISTYBSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[(3,5-dimethylisoxazol-4-yl)methyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.507587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52796996
• LogD (pH = 7.4): 1.2320278
• Log P: 2.2948666
• 摩尔折射率: 104.197 cm^3
• 极化性: 39.14976 Å^3
• 极化表面积: 73.97 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: 0.8
• LOG S: -2.56
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5