1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 357818
• 分子式: C18H22FN3O4
• 平均质量: 363.3833832
• 单一同位素质量: 363.15943442
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1oncc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1ccno1)F
• InChI: InChI=1S/C18H22FN3O4/c1-25-14-3-4-16(19)13(9-14)11-22-8-2-6-18(24,17(22)23)12-20-10-15-5-7-21-26-15/h3-5,7,9,20,24H,2,6,8,10-12H2,1H3
• InChIKey: KYODTPVRHREFFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0729657
• LogD (pH = 7.4): 0.42528126
• Log P: 0.64764744
• 摩尔折射率: 93.1612 cm^3
• 极化性: 35.536312 Å^3
• 极化表面积: 87.83 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: 2
• Log P: 0.23
• LOG S: -3.36
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7