4-benzyl-3-(1-cyclopentylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 702732
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C1CCCC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H26N4O/c24-19-21-20-18(23(19)14-15-6-2-1-3-7-15)16-10-12-22(13-11-16)17-8-4-5-9-17/h1-3,6-7,16-17H,4-5,8-14H2,(H,21,24)
• InChIKey: HAVFOJQFTQVXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-(1-cyclopentylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-(1-cyclopentylpiperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-(1-cyclopentyl-4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.655438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20224714
• LogD (pH = 7.4): 0.89579767
• Log P: 2.8770669
• 摩尔折射率: 94.8144 cm^3
• 极化性: 36.677425 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.37
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4