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

• ChemBase编号: 326190
• 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)C1CCN(C(=O)CCc2cnccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C)CCc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c1-25-22(29)27(19-7-3-2-4-8-19)21(24-25)18-11-14-26(15-12-18)20(28)10-9-17-6-5-13-23-16-17/h2-8,13,16,18H,9-12,14-15H2,1H3
• InChIKey: SIQPYXWCPWGNDU-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-4-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-4-yl}-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-[1-(3-pyridin-3-ylpropanoyl)piperidin-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): 2.2282968
• LogD (pH = 7.4): 2.3188863
• Log P: 2.3202083
• 摩尔折射率: 109.9001 cm^3
• 极化性: 42.089355 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: 0.47
• LOG S: -1.16
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5