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

• ChemBase编号: 478229
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CCc2cnccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)CCc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c1-25-22(29)27(19-9-3-2-4-10-19)21(24-25)18-8-6-14-26(16-18)20(28)12-11-17-7-5-13-23-15-17/h2-5,7,9-10,13,15,18H,6,8,11-12,14,16H2,1H3
• InChIKey: DJECDJAVSSGCMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-[1-(3-pyridin-3-ylpropanoyl)piperidin-3-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): 2.3842041
• LogD (pH = 7.4): 2.4747937
• Log P: 2.476116
• 摩尔折射率: 109.7461 cm^3
• 极化性: 42.089344 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.19
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5