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

• ChemBase编号: 466172
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(Cc1ccc(F)cc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2/c1-17-5-3-6-19(13-17)15-25-12-4-11-22(27,21(25)26)16-24(2)14-18-7-9-20(23)10-8-18/h3,5-10,13,27H,4,11-12,14-16H2,1-2H3
• InChIKey: DCIQTEMCZGCPCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4816891
• LogD (pH = 7.4): 2.21821
• Log P: 3.4172416
• 摩尔折射率: 105.7144 cm^3
• 极化性: 40.53027 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: -3.56
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6