[(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(4-fluorophenyl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 860066
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(C(=O)c2c(c3ccc(cc3)F)cccc2)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)c1ccccc1c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2/c1-24(2)12-16-11-17(15-26)14-25(13-16)22(27)21-6-4-3-5-20(21)18-7-9-19(23)10-8-18/h3-10,16-17,26H,11-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: PLWAFWAQXAAMNP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(4-fluorophenyl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(4-fluorophenyl)benzoyl]piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[(4'-fluorobiphenyl-2-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8241308
• LogD (pH = 7.4): 0.4640957
• Log P: 2.5599802
• 摩尔折射率: 106.7542 cm^3
• 极化性: 41.74826 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -4.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5