1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 655317
• 分子式: C19H25FN4O4
• 平均质量: 392.4246032
• 单一同位素质量: 392.18598352
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCc1nc(on1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCc1noc(n1)C)F
• InChI: InChI=1S/C19H25FN4O4/c1-13-22-17(23-28-13)6-8-21-12-19(26)7-3-9-24(18(19)25)11-14-10-15(27-2)4-5-16(14)20/h4-5,10,21,26H,3,6-9,11-12H2,1-2H3
• InChIKey: AETGCKHWPMOYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-({[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.020128
• LogD (pH = 7.4): -0.31123692
• Log P: 0.8439937
• 摩尔折射率: 101.1086 cm^3
• 极化性: 38.216072 Å^3
• 极化表面积: 100.72 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: 7
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.52
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 8