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

• ChemBase编号: 524856
• 分子式: C17H22FN5O4
• 平均质量: 379.3860832
• 单一同位素质量: 379.16558243
• SMILES: [nH]1c(=O)[nH]nc1CNCC1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1n[nH]c(=O)[nH]1)F
• InChI: InChI=1S/C17H22FN5O4/c1-27-12-3-4-13(18)11(7-12)9-23-6-2-5-17(26,15(23)24)10-19-8-14-20-16(25)22-21-14/h3-4,7,19,26H,2,5-6,8-10H2,1H3,(H2,20,21,22,25)
• InChIKey: VPCKEAYZMSDIHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.450885
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.5965399
• LogD (pH = 7.4): -0.3799314
• Log P: -0.3903151
• 摩尔折射率: 93.8356 cm^3
• 极化性: 36.055332 Å^3
• 极化表面积: 115.29 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: 6
• 质子供体: 4
• Log P: -0.97
• LOG S: -2.45
• 极化表面积: 123.34 Å^2
• 可自由旋转的化学键: 7