1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 484143
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1c(noc1C)CN1CCN(Cc2cc(c(cc2C)OC)C(C)C)CC1
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)18-11-17(15(3)10-19(18)25-5)12-23-6-8-24(9-7-23)13-20-21-16(4)26-22-20/h10-11,14H,6-9,12-13H2,1-5H3
• InChIKey: VMRAVGQFXKZENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-(5-isopropyl-4-methoxy-2-methylbenzyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4454534
• LogD (pH = 7.4): 3.1062121
• Log P: 3.4888856
• 摩尔折射率: 105.5261 cm^3
• 极化性: 39.889816 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.09
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6