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

• ChemBase编号: 424517
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(Cc1ccc(F)cc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H31FN2O2/c1-18(2)21-9-5-20(6-10-21)16-27-14-4-13-24(29,23(27)28)17-26(3)15-19-7-11-22(25)12-8-19/h5-12,18,29H,4,13-17H2,1-3H3
• InChIKey: KPXVCERUHSJRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-{[(4-fluorobenzyl)(methyl)amino]methyl}-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.2132769
• LogD (pH = 7.4): 2.9497976
• Log P: 4.1488295
• 摩尔折射率: 114.864 cm^3
• 极化性: 44.210983 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.442118
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 4.18
• LOG S: -5.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3