1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 459404
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(cc(no1)CN1CCN(c2c(cncc2)C)CC1)C1CC1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C17H22N4O/c1-13-11-18-5-4-16(13)21-8-6-20(7-9-21)12-15-10-17(22-19-15)14-2-3-14/h4-5,10-11,14H,2-3,6-9,12H2,1H3
• InChIKey: XPTVSLGGEQAMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(3-methylpyridin-4-yl)piperazine
• 别名: 1-[(5-cyclopropyl-3-isoxazolyl)methyl]-4-(3-methyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4147266
• LogD (pH = 7.4): 1.0780941
• Log P: 2.0179794
• 摩尔折射率: 87.2965 cm^3
• 极化性: 32.626427 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.53
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4