3-[(cycloheptylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 624533
• 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(CNC1CCCCCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNC1CCCCCC1)F
• InChI: InChI=1S/C21H31FN2O3/c1-27-18-9-10-19(22)16(13-18)14-24-12-6-11-21(26,20(24)25)15-23-17-7-4-2-3-5-8-17/h9-10,13,17,23,26H,2-8,11-12,14-15H2,1H3
• InChIKey: ZNKVXNXYEIPNJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.466634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32345504
• LogD (pH = 7.4): 0.5357036
• Log P: 2.882467
• 摩尔折射率: 102.8443 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.47
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6