3-{[(cyclohexylmethyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 536759
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCC1CCCCC1)F
• InChI: InChI=1S/C21H31FN2O3/c1-27-18-8-9-19(22)17(12-18)14-24-11-5-10-21(26,20(24)25)15-23-13-16-6-3-2-4-7-16/h8-9,12,16,23,26H,2-7,10-11,13-15H2,1H3
• InChIKey: HWGWLQJBXHLAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclohexylmethyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(cyclohexylmethyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[(cyclohexylmethyl)amino]methyl}-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.464469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4466473
• LogD (pH = 7.4): 0.4708924
• Log P: 2.752911
• 摩尔折射率: 102.9741 cm^3
• 极化性: 40.192657 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7