1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}piperidin-2-one

• ChemBase编号: 605703
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(Cc1ncc[nH]1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(Cc1ncc[nH]1)C)F
• InChI: InChI=1S/C19H25FN4O3/c1-23(12-17-21-7-8-22-17)13-19(26)6-3-9-24(18(19)25)11-14-10-15(27-2)4-5-16(14)20/h4-5,7-8,10,26H,3,6,9,11-13H2,1-2H3,(H,21,22)
• InChIKey: HJJHCSGGMAPRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.219748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6772712
• LogD (pH = 7.4): 0.55278486
• Log P: 0.7008453
• 摩尔折射率: 99.4182 cm^3
• 极化性: 38.160686 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.54
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7