3-[1-(4-tert-butylbenzoyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 686000
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2ccc(C(C)(C)C)cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-6-25-18(22-23(5)20(25)27)16-8-7-13-24(14-16)19(26)15-9-11-17(12-10-15)21(2,3)4/h9-12,16H,6-8,13-14H2,1-5H3
• InChIKey: VNQTZDRCGJKPCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-tert-butylbenzoyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(4-tert-butylbenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(4-tert-butylbenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.51296
• LogD (pH = 7.4): 3.51296
• Log P: 3.51296
• 摩尔折射率: 106.8875 cm^3
• 极化性: 40.4797 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 0.96
• LOG S: -2.72
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4