4-phenyl-3-[1-(2-phenylethyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 697814
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(n[nH]c1=O)C1CN(CCc2ccccc2)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c26-21-23-22-20(25(21)19-11-5-2-6-12-19)18-10-7-14-24(16-18)15-13-17-8-3-1-4-9-17/h1-6,8-9,11-12,18H,7,10,13-16H2,(H,23,26)
• InChIKey: CALBSKWMJVWCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-[1-(2-phenylethyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-[1-(2-phenylethyl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-[1-(2-phenylethyl)-3-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.665853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1522751
• LogD (pH = 7.4): 2.9095259
• Log P: 3.7850146
• 摩尔折射率: 102.7798 cm^3
• 极化性: 39.550407 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.93
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5