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

• ChemBase编号: 726781
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(coc1C)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H22N4O/c1-13-4-3-5-17-16(13)11-20-8-6-19(7-9-20)10-15-12-21-14(2)18-15/h3-5,12H,6-11H2,1-2H3
• InChIKey: FLDRAGLCAGKUEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26226413
• LogD (pH = 7.4): 0.92347836
• Log P: 1.0098841
• 摩尔折射率: 82.2534 cm^3
• 极化性: 31.898573 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: -0.63
• LOG S: 0.54
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4