3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-benzyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 504729
• 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)C1CCN(C2CCN(C(=O)C)CC2)CC1)Cc1ccccc1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-16(27)24-13-9-19(10-14-24)25-11-7-18(8-12-25)20-22-23-21(28)26(20)15-17-5-3-2-4-6-17/h2-6,18-19H,7-15H2,1H3,(H,23,28)
• InChIKey: ZLWSVGLJLDQUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-benzyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-benzyl-2H-1,2,4-triazol-3-one
• 别名: 5-(1'-acetyl-1,4'-bipiperidin-4-yl)-4-benzyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.548306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.162874
• LogD (pH = 7.4): -0.67788094
• Log P: 0.93661135
• 摩尔折射率: 108.1235 cm^3
• 极化性: 41.5751 Å^3
• 极化表面积: 68.25 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: 1
• Log P: 0.59
• LOG S: -2.5
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4