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

• ChemBase编号: 391411
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2C(C2)(C)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CC1(C)C)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-20(2)12-16(20)18(25)23-10-8-15(9-11-23)17-21-22-19(26)24(17)13-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,22,26)
• InChIKey: OASSVNGOENMAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(2,2-dimethylcyclopropanecarbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(2,2-dimethylcyclopropanecarbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[(2,2-dimethylcyclopropyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4686687
• LogD (pH = 7.4): 2.4683537
• Log P: 2.4686735
• 摩尔折射率: 99.0953 cm^3
• 极化性: 38.20765 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.98
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4