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

• ChemBase编号: 826945
• 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(Cc2ccncc2)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H21N5O/c25-19-22-21-18(24(19)17-6-2-1-3-7-17)16-5-4-12-23(14-16)13-15-8-10-20-11-9-15/h1-3,6-11,16H,4-5,12-14H2,(H,22,25)
• InChIKey: PHAWZBAIYFHUJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3867369
• LogD (pH = 7.4): 2.0552204
• Log P: 2.47111
• 摩尔折射率: 95.8679 cm^3
• 极化性: 36.8755 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