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

• ChemBase编号: 518482
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(C(=O)c2cc(c3cc(F)ccc3)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)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H27FN2O2/c1-24(2)12-16-9-17(15-26)14-25(13-16)22(27)20-7-3-5-18(10-20)19-6-4-8-21(23)11-19/h3-8,10-11,16-17,26H,9,12-15H2,1-2H3/t16-,17+/m1/s1
• InChIKey: LKFQSUBBEWRXDA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[3-(3-fluorophenyl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[3-(3-fluorophenyl)benzoyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(3'-fluorobiphenyl-3-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: 41.74688 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: 1.57
• LOG S: -4.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5