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

• ChemBase编号: 600748
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCc2cnccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c28-20(9-8-17-7-4-12-23-15-17)26-13-10-19(11-14-26)21-24-25-22(29)27(21)16-18-5-2-1-3-6-18/h1-7,12,15,19H,8-11,13-14,16H2,(H,25,29)
• InChIKey: NDRYITKUDQZXHV-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 10.499122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0711312
• LogD (pH = 7.4): 2.1614053
• Log P: 2.163047
• 摩尔折射率: 109.8384 cm^3
• 极化性: 42.10369 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.38
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6