3-benzoyl-1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 679638
• 分子式: C23H20F2N2O4
• 平均质量: 426.4127064
• 单一同位素质量: 426.13911357
• SMILES: c1(C(=O)N2CC(C(=O)c3ccccc3)CCC2)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H20F2N2O4/c24-19-9-8-17(11-20(19)25)30-14-18-12-21(26-31-18)23(29)27-10-4-7-16(13-27)22(28)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,16H,4,7,10,13-14H2
• InChIKey: SLHWUPDHRDNCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 3-benzoyl-1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• 别名: [1-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinyl](phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.389393
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.777098
• LogD (pH = 7.4): 3.777098
• Log P: 3.777098
• 摩尔折射率: 109.4309 cm^3
• 极化性: 40.679455 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.43
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6