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

• ChemBase编号: 564687
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(nn(c1=O)CCCc1ccccc1)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(CCCc2ccccc2)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C22H26N4O/c27-22-25(16-8-11-18-9-3-1-4-10-18)24-21(19-12-7-15-23-17-19)26(22)20-13-5-2-6-14-20/h1-6,9-10,13-14,19,23H,7-8,11-12,15-17H2
• InChIKey: LVWAOGPRCFPGBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1271375
• LogD (pH = 7.4): 2.3786871
• Log P: 4.2626405
• 摩尔折射率: 106.9828 cm^3
• 极化性: 41.47233 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.07
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6