3-[(1-cyclopentanecarbonylpiperidin-4-yl)methyl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 363366
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C2CCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)C1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(16-6-4-5-7-16)23-12-10-15(11-13-23)14-18-21-22-20(26)24(18)17-8-2-1-3-9-17/h1-3,8-9,15-16H,4-7,10-14H2,(H,22,26)
• InChIKey: HHIBNLVTOOWDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentanecarbonylpiperidin-4-yl)methyl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[(1-cyclopentanecarbonylpiperidin-4-yl)methyl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(cyclopentylcarbonyl)piperidin-4-yl]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.640213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8928015
• LogD (pH = 7.4): 2.8905282
• Log P: 2.8928313
• 摩尔折射率: 99.0137 cm^3
• 极化性: 38.193424 Å^3
• 极化表面积: 65.01 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: 1.74
• LOG S: -3.27
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4