4-benzyl-1-(naphthalen-1-ylmethyl)-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 695552
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1c2c(ccc1)cccc2)Cc1ccccc1
• Canonical SMILES: O=c1n(nc(n1Cc1ccccc1)C1CCNCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H26N4O/c30-25-28(17-19-7-2-1-3-8-19)24(21-13-15-26-16-14-21)27-29(25)18-22-11-6-10-20-9-4-5-12-23(20)22/h1-12,21,26H,13-18H2
• InChIKey: UMKMXMKFUULKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(naphthalen-1-ylmethyl)-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-(naphthalen-1-ylmethyl)-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-(1-naphthylmethyl)-5-(4-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): 1.2073534
• LogD (pH = 7.4): 1.8607519
• Log P: 4.4294944
• 摩尔折射率: 119.066 cm^3
• 极化性: 47.193092 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: 2.97
• LOG S: -4.64
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5