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

• ChemBase编号: 553328
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CC)C)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C17H25FN2O3/c1-4-19(2)12-17(22)8-5-9-20(16(17)21)11-13-10-14(23-3)6-7-15(13)18/h6-7,10,22H,4-5,8-9,11-12H2,1-3H3
• InChIKey: ATSPGEAOPOMVEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9133509
• LogD (pH = 7.4): -0.42821884
• Log P: 1.3784837
• 摩尔折射率: 87.2724 cm^3
• 极化性: 33.572094 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: 2.41
• LOG S: -1.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4