3-({[(1-ethyl-1H-imidazol-2-yl)methyl]amino}methyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 475445
• 分子式: C20H27FN4O3
• 平均质量: 390.4517832
• 单一同位素质量: 390.20671896
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1n(ccn1)CC
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1nccn1CC)F
• InChI: InChI=1S/C20H27FN4O3/c1-3-24-10-8-23-18(24)12-22-14-20(27)7-4-9-25(19(20)26)13-15-11-16(28-2)5-6-17(15)21/h5-6,8,10-11,22,27H,3-4,7,9,12-14H2,1-2H3
• InChIKey: NDVWTMBSRYSERU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62149006
• LogD (pH = 7.4): 0.71884406
• Log P: 0.8982814
• 摩尔折射率: 103.7688 cm^3
• 极化性: 39.914623 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.88
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8