1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 618664
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2CCN(C(=O)C3CC3)CC2)C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H27N3O3/c1-13-12-16(20-25-13)17-4-2-3-9-22(17)19(24)15-7-10-21(11-8-15)18(23)14-5-6-14/h12,14-15,17H,2-11H2,1H3
• InChIKey: OMRUAYAQFVKIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-{[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}-2-(5-methyl-3-isoxazolyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.342752
• LogD (pH = 7.4): 1.3427544
• Log P: 1.3427544
• 摩尔折射率: 94.2254 cm^3
• 极化性: 35.965157 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.56
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3