1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 465482
• 分子式: C19H24F3NO3
• 平均质量: 371.3939696
• 单一同位素质量: 371.17082829
• SMILES: C(c1cc(C2(CCN(C(=O)[C@@H]3CC[C@@H](CC3)O)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3NO3/c20-19(21,22)15-3-1-2-14(12-15)18(26)8-10-23(11-9-18)17(25)13-4-6-16(24)7-5-13/h1-3,12-13,16,24,26H,4-11H2/t13-,16+
• InChIKey: HMWJZFORHBPKNL-AKAXFMLLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(cis-4-hydroxycyclohexyl)carbonyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.987996
• LogD (pH = 7.4): 1.9879973
• Log P: 1.9879974
• 摩尔折射率: 91.3312 cm^3
• 极化性: 34.529816 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.92
• LOG S: -3.55
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3