N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-(dimethylamino)piperidine-1-carboxamide

• ChemBase编号: 716228
• 分子式: C12H22N6O
• 平均质量: 266.34268
• 单一同位素质量: 266.18550935
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1nn(c(n1)C)C)C
• InChI: InChI=1S/C12H22N6O/c1-9-13-11(15-17(9)4)14-12(19)18-7-5-6-10(8-18)16(2)3/h10H,5-8H2,1-4H3,(H,14,15,19)
• InChIKey: UUVSQIDPGDCHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-(dimethylamino)piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-3-(dimethylamino)piperidine-1-carboxamide
• 别名: 3-(dimethylamino)-N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.650076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8050828
• LogD (pH = 7.4): -1.1750727
• Log P: 0.35216302
• 摩尔折射率: 87.0856 cm^3
• 极化性: 27.682095 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.67
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2