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

• ChemBase编号: 395724
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2cnccc2)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O/c25-19-22-21-18(24(19)17-8-2-1-3-9-17)16-7-5-11-23(14-16)13-15-6-4-10-20-12-15/h1-4,6,8-10,12,16H,5,7,11,13-14H2,(H,22,25)
• InChIKey: PHICGQLRYXTKIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.641829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47783634
• LogD (pH = 7.4): 2.1101034
• Log P: 2.47111
• 摩尔折射率: 95.8679 cm^3
• 极化性: 36.875755 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.87
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4