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

• ChemBase编号: 338736
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCn1nccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCn1cccn1)F
• InChI: InChI=1S/C19H25FN4O3/c1-27-16-4-5-17(20)15(12-16)13-23-9-2-6-19(26,18(23)25)14-21-8-11-24-10-3-7-22-24/h3-5,7,10,12,21,26H,2,6,8-9,11,13-14H2,1H3
• InChIKey: XVNPHBDBRSUHSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.114065
• LogD (pH = 7.4): -0.5694328
• Log P: 0.86820877
• 摩尔折射率: 110.2215 cm^3
• 极化性: 38.079292 Å^3
• 极化表面积: 79.62 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: 0.57
• LOG S: -2.43
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8