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

• ChemBase编号: 670926
• 分子式: C19H24F3NO3
• 平均质量: 371.3939696
• 单一同位素质量: 371.17082829
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C1(OCCCC1)C
• Canonical SMILES: O=C(C1(C)CCCCO1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3NO3/c1-17(7-2-3-12-26-17)16(24)23-10-8-18(25,9-11-23)14-5-4-6-15(13-14)19(20,21)22/h4-6,13,25H,2-3,7-12H2,1H3
• InChIKey: TYXBHYBHWPLMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyloxane-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(2-methyloxane-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-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): 2.5821805
• LogD (pH = 7.4): 2.5821803
• Log P: 2.5821805
• 摩尔折射率: 91.5135 cm^3
• 极化性: 34.597004 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: 2.35
• LOG S: -3.92
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3