1-(oxolane-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 775573
• 分子式: C17H20F3NO3
• 平均质量: 343.3408096
• 单一同位素质量: 343.13952817
• SMILES: C(c1cc(OC2CCN(C(=O)C3OCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C17H20F3NO3/c18-17(19,20)12-3-1-4-14(11-12)24-13-6-8-21(9-7-13)16(22)15-5-2-10-23-15/h1,3-4,11,13,15H,2,5-10H2
• InChIKey: HJDBFBYEFXKHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-(oxolane-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-(tetrahydro-2-furanylcarbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 19.951757
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3907557
• LogD (pH = 7.4): 2.3907557
• Log P: 2.3907557
• 摩尔折射率: 81.9569 cm^3
• 极化性: 31.023985 Å^3
• 极化表面积: 38.77 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: 2.66
• LOG S: -3.98
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4