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

• ChemBase编号: 509862
• 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)N2CCCCC2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H34N6O2/c1-4-24-17(20-25(19(24)27)14-13-21(2)3)16-9-8-12-23(15-16)18(26)22-10-6-5-7-11-22/h16H,4-15H2,1-3H3
• InChIKey: OIEDOWCSSNKNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(piperidine-1-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-1-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(piperidin-1-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4115441
• LogD (pH = 7.4): 0.35677052
• Log P: 1.0965465
• 摩尔折射率: 106.1823 cm^3
• 极化性: 40.5053 Å^3
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.42
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 5