1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(2-methylbenzoyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 507478
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)c2c(C)cccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)c1ccccc1C
• InChI: InChI=1S/C21H31N5O2/c1-5-25-19(22-26(21(25)28)14-13-23(3)4)17-10-8-12-24(15-17)20(27)18-11-7-6-9-16(18)2/h6-7,9,11,17H,5,8,10,12-15H2,1-4H3
• InChIKey: KUKGNHIDIDVMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(2-methylbenzoyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(2-methylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(2-methylbenzoyl)piperidin-3-yl]-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): -0.008120621
• LogD (pH = 7.4): 1.7601936
• Log P: 2.4999697
• 摩尔折射率: 111.2819 cm^3
• 极化性: 42.011333 Å^3
• 极化表面积: 59.46 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: -0.12
• LOG S: -3.22
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 6