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

• ChemBase编号: 765446
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(C1CCCCC1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(C1CCCCC1)C)F
• InChI: InChI=1S/C21H31FN2O3/c1-23(17-7-4-3-5-8-17)15-21(26)11-6-12-24(20(21)25)14-16-13-18(27-2)9-10-19(16)22/h9-10,13,17,26H,3-8,11-12,14-15H2,1-2H3
• InChIKey: IRCNICSMXYHJTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.47113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64357305
• LogD (pH = 7.4): 0.22385725
• Log P: 2.8209462
• 摩尔折射率: 103.538 cm^3
• 极化性: 40.192657 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -2.54
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5