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

• ChemBase编号: 646248
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: c1(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2/c20-16-5-1-13(2-6-16)11-14-7-9-22(10-8-14)19(23)17-18(15-3-4-15)24-12-21-17/h1-2,5-6,12,14-15H,3-4,7-11H2
• InChIKey: OMXLDRGNRSSDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-(4-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0807705
• LogD (pH = 7.4): 3.0807705
• Log P: 3.0807705
• 摩尔折射率: 89.2133 cm^3
• 极化性: 33.400097 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.67
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4