3-[(4-aminopiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 709122
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(CC1)N)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCC(CC1)N)F
• InChI: InChI=1S/C19H28FN3O3/c1-26-16-3-4-17(20)14(11-16)12-23-8-2-7-19(25,18(23)24)13-22-9-5-15(21)6-10-22/h3-4,11,15,25H,2,5-10,12-13,21H2,1H3
• InChIKey: QVFWMSDFDCHZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-aminopiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(4-aminopiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(4-aminopiperidin-1-yl)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.341605
• LogD (pH = 7.4): -3.2605972
• Log P: 0.23285355
• 摩尔折射率: 97.9056 cm^3
• 极化性: 38.05127 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.69
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5