1-(furan-3-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 597611
• 分子式: C17H16F3NO3
• 平均质量: 339.3090496
• 单一同位素质量: 339.10822804
• SMILES: C(=O)(c1cocc1)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(c1cocc1)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3NO3/c18-17(19,20)13-2-1-3-15(10-13)24-14-4-7-21(8-5-14)16(22)12-6-9-23-11-12/h1-3,6,9-11,14H,4-5,7-8H2
• InChIKey: XIDLHQBJRYMTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-(furan-3-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-(3-furoyl)-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): 2.9415433
• LogD (pH = 7.4): 2.9415433
• Log P: 2.9415433
• 摩尔折射率: 81.4011 cm^3
• 极化性: 29.968277 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: 3.49
• LOG S: -4.65
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 4