1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 449511
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCN(CC1)C)F
• InChI: InChI=1S/C19H28FN3O3/c1-21-8-10-22(11-9-21)14-19(25)6-3-7-23(18(19)24)13-15-12-16(26-2)4-5-17(15)20/h4-5,12,25H,3,6-11,13-14H2,1-2H3
• InChIKey: POPLSOMSVGSTDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.000881
• LogD (pH = 7.4): -0.24761307
• Log P: 0.86879534
• 摩尔折射率: 98.5739 cm^3
• 极化性: 38.05127 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.23
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5