4-phenyl-3-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 361215
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C2C3(C2)CCC3)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-19(17-14-21(17)9-4-10-21)24-11-7-15(8-12-24)13-18-22-23-20(27)25(18)16-5-2-1-3-6-16/h1-3,5-6,15,17H,4,7-14H2,(H,23,27)
• InChIKey: UPEOEPZSCDDDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-{[1-(spiro[2.3]hex-1-ylcarbonyl)piperidin-4-yl]methyl}-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): 2.5715725
• LogD (pH = 7.4): 2.5693
• Log P: 2.571603
• 摩尔折射率: 101.6342 cm^3
• 极化性: 39.308033 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: 2.3
• LOG S: -3.84
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4