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

• ChemBase编号: 730479
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(nn(c1=O)CCCc1cnccc1)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(CCCc2cccnc2)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C21H25N5O/c27-21-25(14-6-8-17-7-4-12-22-15-17)24-20(18-9-5-13-23-16-18)26(21)19-10-2-1-3-11-19/h1-4,7,10-12,15,18,23H,5-6,8-9,13-14,16H2
• InChIKey: HYXMMNLVRNKLKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18298899
• LogD (pH = 7.4): 1.1596836
• Log P: 3.0449681
• 摩尔折射率: 104.8259 cm^3
• 极化性: 40.562412 Å^3
• 极化表面积: 60.83 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: 1.12
• LOG S: -1.51
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6