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

• ChemBase编号: 435894
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: C1(C(=O)N2CCC(C(=O)N3CCCC3)CC2)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc(cc1)F)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26FN3O3/c22-17-5-3-15(4-6-17)13-18-14-19(28-23-18)21(27)25-11-7-16(8-12-25)20(26)24-9-1-2-10-24/h3-6,16,19H,1-2,7-14H2
• InChIKey: SXOXIDVSWAYQKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.380575
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8569595
• LogD (pH = 7.4): 1.8587477
• Log P: 1.8587706
• 摩尔折射率: 102.5614 cm^3
• 极化性: 39.313763 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.26
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4