4-ethyl-1-methyl-3-[1-(1-phenylpiperidin-4-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 828123
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(=O)n(nc1C1CCN(C2CCN(CC2)c2ccccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H31N5O/c1-3-26-20(22-23(2)21(26)27)17-9-13-24(14-10-17)19-11-15-25(16-12-19)18-7-5-4-6-8-18/h4-8,17,19H,3,9-16H2,1-2H3
• InChIKey: HZMHDGBNLHEHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(1-phenylpiperidin-4-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(1-phenylpiperidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-(1'-phenyl-1,4'-bipiperidin-4-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): -0.734865
• LogD (pH = 7.4): 0.5858684
• Log P: 2.6488538
• 摩尔折射率: 109.3835 cm^3
• 极化性: 41.50413 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: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.87
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 4