1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 449697
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: n1c(noc1C1CCN(Cc2c(cc(cc2)OC)F)CC1)C(C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C18H24FN3O2/c1-12(2)17-20-18(24-21-17)13-6-8-22(9-7-13)11-14-4-5-15(23-3)10-16(14)19/h4-5,10,12-13H,6-9,11H2,1-3H3
• InChIKey: IUGACMZDIVNZKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-(2-fluoro-4-methoxybenzyl)-4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.048431
• LogD (pH = 7.4): 3.5679345
• Log P: 3.800184
• 摩尔折射率: 91.9591 cm^3
• 极化性: 34.443516 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.92
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5