2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 415421
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(nc(nc1C)C)CC(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCCC1)Cn1nc(nc1C)C
• InChI: InChI=1S/C17H27N5O2/c1-13-18-14(2)22(19-13)12-16(23)20-10-6-15(7-11-20)17(24)21-8-4-3-5-9-21/h15H,3-12H2,1-2H3
• InChIKey: RKTAXKPOTFGPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12836993
• LogD (pH = 7.4): 0.12916459
• Log P: 0.12917472
• 摩尔折射率: 103.0403 cm^3
• 极化性: 34.71913 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.2
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3