1-(4-methoxyphenyl)-2,2-dimethyl-4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 650050
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: n1c(occ1CN1CC(N(CC1)c1ccc(cc1)OC)(C)C)C(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C20H29N3O2/c1-15(2)19-21-16(13-25-19)12-22-10-11-23(20(3,4)14-22)17-6-8-18(24-5)9-7-17/h6-9,13,15H,10-12,14H2,1-5H3
• InChIKey: BEPOAPBZYODMBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.217825
• LogD (pH = 7.4): 3.4748487
• Log P: 3.5823128
• 摩尔折射率: 100.4988 cm^3
• 极化性: 38.68906 Å^3
• 极化表面积: 41.74 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.23
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5