2-(adamantan-1-yl)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 441569
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1c(noc1C)CN1CCN(C(=O)CC23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H30N4O2/c1-14-21-18(22-26-14)13-23-2-4-24(5-3-23)19(25)12-20-9-15-6-16(10-20)8-17(7-15)11-20/h15-17H,2-13H2,1H3
• InChIKey: ZTYCMCZRWCFIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-(1-adamantylacetyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0294003
• LogD (pH = 7.4): 2.0556078
• Log P: 2.0559523
• 摩尔折射率: 99.7833 cm^3
• 极化性: 38.342415 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.84
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4