1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 649507
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(nc(nc1C)C)CC(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)Cn1nc(nc1C)C
• InChI: InChI=1S/C20H31N5O/c1-14-21-15(2)25(22-14)13-19(26)23-3-5-24(6-4-23)20-10-16-7-17(11-20)9-18(8-16)12-20/h16-18H,3-13H2,1-2H3
• InChIKey: OABUANKQZXDFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(dimethyl-1,2,4-triazol-1-yl)ethanone
• 别名: 1-(1-adamantyl)-4-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8481266
• LogD (pH = 7.4): -0.14233351
• Log P: 1.3312774
• 摩尔折射率: 112.5677 cm^3
• 极化性: 39.06878 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.07
• LOG S: -3.57
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3