[(3R,5S)-5-(morpholin-4-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 334546
• 分子式: C19H27F3N2O2
• 平均质量: 372.4250896
• 单一同位素质量: 372.20246277
• SMILES: C(c1cc(CN2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)ccc1)(F)(F)F
• Canonical SMILES: OC[C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H27F3N2O2/c20-19(21,22)18-3-1-2-15(9-18)10-24-12-16(8-17(13-24)14-25)11-23-4-6-26-7-5-23/h1-3,9,16-17,25H,4-8,10-14H2/t16-,17-/m1/s1
• InChIKey: MWRIECFFHHTXEC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5S)-5-(morpholin-4-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5S)-5-(morpholin-4-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]methanol
• 别名: {(3R*,5S*)-5-(morpholin-4-ylmethyl)-1-[3-(trifluoromethyl)benzyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5151712
• LogD (pH = 7.4): 0.9542372
• Log P: 2.0728052
• 摩尔折射率: 96.1207 cm^3
• 极化性: 36.347397 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.84
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6