1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(4-methylphenyl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 370249
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1ccc(cc1)C)C)O
• Canonical SMILES: Cc1ccc(cc1)CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN2O2/c1-17-4-6-18(7-5-17)14-24(2)16-22(27)12-3-13-25(21(22)26)15-19-8-10-20(23)11-9-19/h4-11,27H,3,12-16H2,1-2H3
• InChIKey: DOCZEVJRYVLPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(4-methylphenyl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(4-methylphenyl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[methyl(4-methylbenzyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26425952
• LogD (pH = 7.4): 1.8974161
• Log P: 3.4172416
• 摩尔折射率: 105.7144 cm^3
• 极化性: 40.530235 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: 4.18
• LOG S: -3.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6