1-[(4-fluorophenyl)methyl]-3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 379351
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1ccc(F)cc1)C)O
• Canonical SMILES: Fc1ccc(cc1)CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H24F2N2O2/c1-24(13-16-3-7-18(22)8-4-16)15-21(27)11-2-12-25(20(21)26)14-17-5-9-19(23)10-6-17/h3-10,27H,2,11-15H2,1H3
• InChIKey: VVWOEYSOQSNFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-{[(4-fluorobenzyl)(methyl)amino]methyl}-3-hydroxy-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): 0.11096965
• LogD (pH = 7.4): 1.8474904
• Log P: 3.0465221
• 摩尔折射率: 100.8896 cm^3
• 极化性: 38.452415 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: 3.83
• LOG S: -3.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6