1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 438669
• 分子式: C22H19F4NO3
• 平均质量: 421.3847728
• 单一同位素质量: 421.13010635
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H19F4NO3/c1-13-17-6-3-7-18(23)20(17)30-19(13)21(28)27-10-8-15(9-11-27)29-16-5-2-4-14(12-16)22(24,25)26/h2-7,12,15H,8-11H2,1H3
• InChIKey: KKMCRNXWMQGWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-[(7-fluoro-3-methyl-1-benzofuran-2-yl)carbonyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5365458
• LogD (pH = 7.4): 4.5365458
• Log P: 4.5365458
• 摩尔折射率: 102.8639 cm^3
• 极化性: 38.827763 Å^3
• 极化表面积: 42.68 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: 4.92
• LOG S: -6.83
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3