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

• ChemBase编号: 443680
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)N2CCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-22-19(26)25(17-8-4-2-5-9-17)18(21-22)16-10-14-24(15-11-16)20(27)23-12-6-3-7-13-23/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3
• InChIKey: UGEMALPVVDYIOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2231445
• LogD (pH = 7.4): 2.223145
• Log P: 2.223145
• 摩尔折射率: 103.3462 cm^3
• 极化性: 39.337654 Å^3
• 极化表面积: 59.46 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: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.92
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 2