3-{[4-(dimethylamino)piperidin-1-yl]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 546124
• 分子式: C21H32FN3O3
• 平均质量: 393.4954832
• 单一同位素质量: 393.24277012
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(CC1)N(C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCC(CC1)N(C)C)F
• InChI: InChI=1S/C21H32FN3O3/c1-23(2)17-7-11-24(12-8-17)15-21(27)9-4-10-25(20(21)26)14-16-13-18(28-3)5-6-19(16)22/h5-6,13,17,27H,4,7-12,14-15H2,1-3H3
• InChIKey: NSAFWUHBAPQEDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.244997
• LogD (pH = 7.4): -1.9213778
• Log P: 1.0484818
• 摩尔折射率: 107.9749 cm^3
• 极化性: 41.72182 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.52
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6