4-[(4-fluorophenyl)methyl]-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 862638
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O3/c1-13-17(12-24-2)18(21-25-13)19(23)22-9-7-15(8-10-22)11-14-3-5-16(20)6-4-14/h3-6,15H,7-12H2,1-2H3
• InChIKey: FREATRNONGFZGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9554317
• LogD (pH = 7.4): 2.955432
• Log P: 2.955432
• 摩尔折射率: 94.3196 cm^3
• 极化性: 34.842587 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.04
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5