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

• ChemBase编号: 594616
• 分子式: C19H24FN3O3S
• 平均质量: 393.4755632
• 单一同位素质量: 393.15224086
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCc1nccs1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCc1nccs1)F
• InChI: InChI=1S/C19H24FN3O3S/c1-26-15-3-4-16(20)14(11-15)12-23-9-2-6-19(25,18(23)24)13-21-7-5-17-22-8-10-27-17/h3-4,8,10-11,21,25H,2,5-7,9,12-13H2,1H3
• InChIKey: XXIUUIKYCMMVJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5913147
• LogD (pH = 7.4): 0.0101645
• Log P: 1.3320729
• 摩尔折射率: 101.0765 cm^3
• 极化性: 39.06963 Å^3
• 极化表面积: 74.69 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: 1.51
• LOG S: -3.36
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8