1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 583449
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C12(N3CCN(C(=O)CCc4nc([nH]n4)C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H31N5O/c1-14-21-18(23-22-14)2-3-19(26)24-4-6-25(7-5-24)20-11-15-8-16(12-20)10-17(9-15)13-20/h15-17H,2-13H2,1H3,(H,21,22,23)
• InChIKey: XADANSSOIPQAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(1-adamantyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.349979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.665398
• LogD (pH = 7.4): 0.0052752537
• Log P: 1.0621874
• 摩尔折射率: 102.1604 cm^3
• 极化性: 39.147305 Å^3
• 极化表面积: 65.12 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: 2.11
• LOG S: -3.61
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4