1-(oxolane-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 673517
• 分子式: C17H20F3NO3
• 平均质量: 343.3408096
• 单一同位素质量: 343.13952817
• SMILES: C(c1cc(C2(CCN(C(=O)C3OCCC3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C17H20F3NO3/c18-17(19,20)13-4-1-3-12(11-13)16(23)6-8-21(9-7-16)15(22)14-5-2-10-24-14/h1,3-4,11,14,23H,2,5-10H2
• InChIKey: MJAYIBGOTKKIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(oxolane-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(tetrahydro-2-furanylcarbonyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7048459
• LogD (pH = 7.4): 1.7048458
• Log P: 1.7048459
• 摩尔折射率: 82.1992 cm^3
• 极化性: 30.966402 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.76
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3