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

• ChemBase编号: 739584
• 分子式: C19H25FN4O4
• 平均质量: 392.4246032
• 单一同位素质量: 392.18598352
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(Cc1nc(no1)C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(Cc1onc(n1)C)C)F
• InChI: InChI=1S/C19H25FN4O4/c1-13-21-17(28-22-13)11-23(2)12-19(26)7-4-8-24(18(19)25)10-14-9-15(27-3)5-6-16(14)20/h5-6,9,26H,4,7-8,10-12H2,1-3H3
• InChIKey: CLQPSNMKXOKFLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22845393
• LogD (pH = 7.4): 0.96996385
• Log P: 1.0611691
• 摩尔折射率: 101.7039 cm^3
• 极化性: 38.289005 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.78
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7