3-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 742991
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C18H21N3O3/c1-12(2)16-9-15(20-24-16)18(23)21-8-4-6-14(11-21)17(22)13-5-3-7-19-10-13/h3,5,7,9-10,12,14H,4,6,8,11H2,1-2H3
• InChIKey: XYSAUZNBAVHTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 3-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidine-3-carbonyl]pyridine
• 别名: {1-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-piperidinyl}(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.843196
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8667438
• LogD (pH = 7.4): 1.8741794
• Log P: 1.8742752
• 摩尔折射率: 90.0332 cm^3
• 极化性: 33.704117 Å^3
• 极化表面积: 76.3 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: 0.37
• LOG S: -1.9
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4