3-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]-N-methylpropanamide

• ChemBase编号: 685054
• 分子式: C19H28FN3O4
• 平均质量: 381.4417232
• 单一同位素质量: 381.20638461
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CCC(=O)NC)C)O
• Canonical SMILES: CNC(=O)CCN(CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C19H28FN3O4/c1-21-17(24)7-10-22(2)13-19(26)8-4-9-23(18(19)25)12-14-11-15(27-3)5-6-16(14)20/h5-6,11,26H,4,7-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: YZNJXIITOIQDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]-N-methylpropanamide
• IUPAC传统名: 3-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]-N-methylpropanamide
• 别名: N~3~-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 12.44486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0889554
• LogD (pH = 7.4): -1.5384363
• Log P: 0.15340525
• 摩尔折射率: 100.0267 cm^3
• 极化性: 38.506256 Å^3
• 极化表面积: 82.11 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: -0.15
• LOG S: -3.16
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8