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

• ChemBase编号: 599645
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)Cc2cnccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c27-20(14-17-5-4-10-22-15-17)25-11-8-16(9-12-25)13-19-23-24-21(28)26(19)18-6-2-1-3-7-18/h1-7,10,15-16H,8-9,11-14H2,(H,24,28)
• InChIKey: GXWXPGAZYWLXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-({1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-({1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-{[1-(pyridin-3-ylacetyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.64022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.759502
• LogD (pH = 7.4): 1.8371153
• Log P: 1.8405651
• 摩尔折射率: 104.9775 cm^3
• 极化性: 40.249084 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 3.31
• LOG S: -3.48
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5