1-[(3-methylpyridin-2-yl)methyl]-4-(5-propyl-1,2-oxazole-4-carbonyl)piperazine

• ChemBase编号: 437631
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H24N4O2/c1-3-5-17-15(12-20-24-17)18(23)22-10-8-21(9-11-22)13-16-14(2)6-4-7-19-16/h4,6-7,12H,3,5,8-11,13H2,1-2H3
• InChIKey: ZLFZPSMTBMISQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4547231
• LogD (pH = 7.4): 1.7459028
• Log P: 1.7512496
• 摩尔折射率: 93.6713 cm^3
• 极化性: 35.070175 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -1.81
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5