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

• ChemBase编号: 684005
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCC1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCC1CCCCC1
• InChI: InChI=1S/C20H29FN2O2/c21-18-9-7-17(8-10-18)14-23-12-4-11-20(25,19(23)24)15-22-13-16-5-2-1-3-6-16/h7-10,16,22,25H,1-6,11-15H2
• InChIKey: QWMGLKIUNCEKCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.464498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28897604
• LogD (pH = 7.4): 0.62856364
• Log P: 2.9105823
• 摩尔折射率: 96.5109 cm^3
• 极化性: 37.661488 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.88
• LOG S: -4.23
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6