4-[(4-fluorophenyl)sulfanyl]-1-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine

• ChemBase编号: 363261
• 分子式: C23H25FN2O3S
• 平均质量: 428.5196032
• 单一同位素质量: 428.15699189
• SMILES: C1(C(=O)N2CCC(Sc3ccc(F)cc3)CC2)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)N1CCC(CC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O3S/c1-28-19-4-2-3-16(14-19)13-18-15-22(29-25-18)23(27)26-11-9-21(10-12-26)30-20-7-5-17(24)6-8-20/h2-8,14,21-22H,9-13,15H2,1H3
• InChIKey: UPVJZNDVUJTHRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.380316
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8084376
• LogD (pH = 7.4): 3.8122761
• Log P: 3.8123255
• 摩尔折射率: 115.8644 cm^3
• 极化性: 44.73781 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.28
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 5