1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 449389
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c1-22(2)9-14-6-15(12-24)11-23(10-14)17(25)8-13-4-3-5-16(7-13)18(19,20)21/h3-5,7,14-15,24H,6,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: GJNCIEZAQJUOCD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: ((3R*,5R*)-5-[(dimethylamino)methyl]-1-{[3-(trifluoromethyl)phenyl]acetyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7560459
• LogD (pH = 7.4): -0.46782517
• Log P: 1.6280667
• 摩尔折射率: 91.4267 cm^3
• 极化性: 34.260006 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6