4-[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]pyridine

• ChemBase编号: 682835
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: C1(C(=O)N2CCC(CC2)c2ccncc2)ON=C(C1)C
• Canonical SMILES: O=C(C1ON=C(C1)C)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C15H19N3O2/c1-11-10-14(20-17-11)15(19)18-8-4-13(5-9-18)12-2-6-16-7-3-12/h2-3,6-7,13-14H,4-5,8-10H2,1H3
• InChIKey: RTRPMLLSIYNNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]pyridine
• IUPAC传统名: 4-[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]pyridine
• 别名: 4-{1-[(3-methyl-4,5-dihydroisoxazol-5-yl)carbonyl]piperidin-4-yl}pyridine

理论计算性质

JChem

• 极化性: 29.02285 Å^3
• 极化表面积: 54.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.400552
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6931809
• LogD (pH = 7.4): 0.81411546
• Log P: 0.815928
• 摩尔折射率: 74.7133 cm^3

Provided by Chembridge

• 极化表面积: 54.79 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.11