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

• ChemBase编号: 449541
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C2CCNCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCNCCC1)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C21H29N5O2/c27-20(17-5-4-11-22-12-8-17)25-13-9-16(10-14-25)15-19-23-24-21(28)26(19)18-6-2-1-3-7-18/h1-3,6-7,16-17,22H,4-5,8-15H2,(H,24,28)
• InChIKey: VGGWDQCDZUFTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(azepane-4-carbonyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(azepane-4-carbonyl)piperidin-4-yl]methyl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(azepan-4-ylcarbonyl)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: 9.580266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4590513
• LogD (pH = 7.4): -0.99120265
• Log P: 0.8457691
• 摩尔折射率: 107.4451 cm^3
• 极化性: 41.560852 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 0.89
• LOG S: -2.76
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4