4-benzyl-3-[1-(dimethyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 682505
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2nc(oc2C)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1oc(c(n1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C20H23N5O3/c1-13-17(21-14(2)28-13)19(26)24-10-8-16(9-11-24)18-22-23-20(27)25(18)12-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,23,27)
• InChIKey: JMPRGTUNAJJNCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.606349
• LogD (pH = 7.4): 1.6060336
• Log P: 1.6063532
• 摩尔折射率: 103.2707 cm^3
• 极化性: 38.675156 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: -2.22
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 4