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

• ChemBase编号: 455658
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)C2CCNCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCNCCC1)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H29N5O2/c1-24-21(28)26(18-7-3-2-4-8-18)19(23-24)16-10-14-25(15-11-16)20(27)17-6-5-12-22-13-9-17/h2-4,7-8,16-17,22H,5-6,9-15H2,1H3
• InChIKey: MINVKUWDHCYJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(azepane-4-carbonyl)piperidin-4-yl]-1-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]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-[1-(azepan-4-ylcarbonyl)piperidin-4-yl]-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4268572
• LogD (pH = 7.4): -1.0397171
• Log P: 1.8071189
• 摩尔折射率: 107.7667 cm^3
• 极化性: 41.560787 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.31
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 3