1-[(6-chloropyridin-3-yl)methyl]-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine

• ChemBase编号: 778302
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(C(=O)N2CCN(Cc3cnc(Cl)cc3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C18H23ClN4O2/c1-13(2)9-15-10-16(25-21-15)18(24)23-7-5-22(6-8-23)12-14-3-4-17(19)20-11-14/h3-4,10-11,13H,5-9,12H2,1-2H3
• InChIKey: PXFGHGBORQFPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloropyridin-3-yl)methyl]-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• IUPAC传统名: 1-[(6-chloropyridin-3-yl)methyl]-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• 别名: 1-[(6-chloro-3-pyridinyl)methyl]-4-[(3-isobutyl-5-isoxazolyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1482203
• LogD (pH = 7.4): 2.2951849
• Log P: 2.2974207
• 摩尔折射率: 98.9892 cm^3
• 极化性: 37.105392 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: 0.6
• LOG S: -2.36
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5