1-(adamantan-1-yl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazine

• ChemBase编号: 483905
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C12(N3CCN(Cc4nc(oc4)C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1occ(n1)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H29N3O/c1-14-20-18(13-23-14)12-21-2-4-22(5-3-21)19-9-15-6-16(10-19)8-17(7-15)11-19/h13,15-17H,2-12H2,1H3
• InChIKey: NZTJMWUEPFGFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazine
• 别名: 1-(1-adamantyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4095803
• LogD (pH = 7.4): -0.20756058
• Log P: 1.9995966
• 摩尔折射率: 90.8955 cm^3
• 极化性: 35.8292 Å^3
• 极化表面积: 32.51 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: 1.76
• LOG S: -2.0
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3