1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-[(4-fluorophenyl)sulfanyl]piperidine

• ChemBase编号: 828206
• 分子式: C22H23FN2O2S
• 平均质量: 398.4936232
• 单一同位素质量: 398.14642721
• SMILES: C1(C(=O)N2CCC(Sc3ccc(F)cc3)CC2)ON=C(C1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)SC1CCN(CC1)C(=O)C1ON=C(C1)Cc1ccccc1
• InChI: InChI=1S/C22H23FN2O2S/c23-17-6-8-19(9-7-17)28-20-10-12-25(13-11-20)22(26)21-15-18(24-27-21)14-16-4-2-1-3-5-16/h1-9,20-21H,10-15H2
• InChIKey: MWQMKXBQGWHMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-[(4-fluorophenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-[(4-fluorophenyl)sulfanyl]piperidine
• 别名: 1-[(3-benzyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-[(4-fluorophenyl)thio]piperidine

理论计算性质

JChem

• Acid pKa: 15.380316
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9644735
• LogD (pH = 7.4): 3.9699266
• Log P: 3.9699967
• 摩尔折射率: 109.4012 cm^3
• 极化性: 42.207817 Å^3
• 极化表面积: 41.9 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: 3
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.51
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 5