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

• ChemBase编号: 731261
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: n1c(coc1C)CN1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)Cc1coc(n1)C
• InChI: InChI=1S/C16H20ClN3O/c1-13-18-16(12-21-13)11-20-7-5-19(6-8-20)10-14-3-2-4-15(17)9-14/h2-4,9,12H,5-8,10-11H2,1H3
• InChIKey: TUMGCDZJUYIWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazine
• 别名: 1-(3-chlorobenzyl)-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): 0.7568875
• LogD (pH = 7.4): 2.099738
• Log P: 2.236708
• 摩尔折射率: 84.6961 cm^3
• 极化性: 32.895702 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.28
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4