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

• ChemBase编号: 694663
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)Cc2cnccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-24-21(28)26(18-7-3-2-4-8-18)20(23-24)17-9-12-25(13-10-17)19(27)14-16-6-5-11-22-15-16/h2-8,11,15,17H,9-10,12-14H2,1H3
• InChIKey: RIOVAKWBPUJIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-[1-(pyridin-3-ylacetyl)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): 1.7946057
• LogD (pH = 7.4): 1.8744929
• Log P: 1.8756397
• 摩尔折射率: 105.2991 cm^3
• 极化性: 40.24902 Å^3
• 极化表面积: 69.11 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: -0.04
• LOG S: -1.93
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4