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

• ChemBase编号: 620630
• 分子式: C23H23FN2O4S
• 平均质量: 442.5031232
• 单一同位素质量: 442.13625645
• SMILES: C1(C(=O)N2CCC(Sc3ccc(F)cc3)CC2)ON=C(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)SC1CCN(CC1)C(=O)C1ON=C(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23FN2O4S/c24-16-2-4-18(5-3-16)31-19-7-9-26(10-8-19)23(27)22-13-17(25-30-22)11-15-1-6-20-21(12-15)29-14-28-20/h1-6,12,19,22H,7-11,13-14H2
• InChIKey: AZYCVBZDQNZJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4-[(4-fluorophenyl)sulfanyl]piperidine
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4-[(4-fluorophenyl)sulfanyl]piperidine
• 别名: 1-{[3-(1,3-benzodioxol-5-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.591143
• LogD (pH = 7.4): 3.5932038
• Log P: 3.59323
• 摩尔折射率: 115.1681 cm^3
• 极化性: 44.718376 Å^3
• 极化表面积: 60.36 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: 4.55
• LOG S: -3.78
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 5