1-(adamantan-2-yl)-4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 426557
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1c(onc1CC1CC1)CN1CCN(C2C3CC4CC2CC(C3)C4)CC1
• Canonical SMILES: C1CN(CCN1Cc1onc(n1)CC1CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C21H32N4O/c1-2-14(1)12-19-22-20(26-23-19)13-24-3-5-25(6-4-24)21-17-8-15-7-16(10-17)11-18(21)9-15/h14-18,21H,1-13H2
• InChIKey: LCRGMAVGPMPCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-2-yl)-4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(adamantan-2-yl)-4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(2-adamantyl)-4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16810033
• LogD (pH = 7.4): 1.3070937
• Log P: 3.2713463
• 摩尔折射率: 102.6428 cm^3
• 极化性: 39.753967 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -2.09
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5