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

• ChemBase编号: 848999
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cnccc2)CC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)CC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c26-20-23-22-19(25(20)18-6-2-1-3-7-18)13-16-8-11-24(12-9-16)15-17-5-4-10-21-14-17/h1-7,10,14,16H,8-9,11-13,15H2,(H,23,26)
• InChIKey: WALKAKFZHGXLRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4083419
• LogD (pH = 7.4): 1.3326266
• Log P: 2.2930593
• 摩尔折射率: 100.597 cm^3
• 极化性: 38.71792 Å^3
• 极化表面积: 60.83 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: 0.78
• LOG S: -1.11
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5