1-methyl-3-{1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 313362
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nn(c1=O)C)C1CCN(CC2CCN(CC2)C)CC1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H31N5O/c1-23-12-8-17(9-13-23)16-25-14-10-18(11-15-25)20-22-24(2)21(27)26(20)19-6-4-3-5-7-19/h3-7,17-18H,8-16H2,1-2H3
• InChIKey: YUPFEHBGRUQFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-{1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl}-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-{1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl}-4-phenyl-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): -4.027243
• LogD (pH = 7.4): -1.4008194
• Log P: 2.5194848
• 摩尔折射率: 108.732 cm^3
• 极化性: 41.87451 Å^3
• 极化表面积: 42.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.92
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 4