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

• ChemBase编号: 564946
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)C2CCNCC2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)C1CCNCC1
• InChI: InChI=1S/C19H34N6O2/c1-4-24-17(21-25(19(24)27)13-12-22(2)3)16-6-5-11-23(14-16)18(26)15-7-9-20-10-8-15/h15-16,20H,4-14H2,1-3H3
• InChIKey: PUGONMQVCILXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(piperidine-4-carbonyl)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-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(piperidin-4-ylcarbonyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.49811
• LogD (pH = 7.4): -3.1453598
• Log P: 0.2359517
• 摩尔折射率: 106.0018 cm^3
• 极化性: 40.887543 Å^3
• 极化表面积: 71.49 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: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.35
• 极化表面积: 75.4 Å^2
• 可自由旋转的化学键: 6