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

• ChemBase编号: 351312
• 分子式: C19H27FN4O4
• 平均质量: 394.4404832
• 单一同位素质量: 394.20163358
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCN1C(=O)NCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCN1CCNC1=O)F
• InChI: InChI=1S/C19H27FN4O4/c1-28-15-3-4-16(20)14(11-15)12-24-8-2-5-19(27,17(24)25)13-21-6-9-23-10-7-22-18(23)26/h3-4,11,21,27H,2,5-10,12-13H2,1H3,(H,22,26)
• InChIKey: YKVKIPDLEWVWJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.430178
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2560384
• LogD (pH = 7.4): -1.6107785
• Log P: -0.39722773
• 摩尔折射率: 101.1238 cm^3
• 极化性: 38.951214 Å^3
• 极化表面积: 94.14 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: 3
• Log P: -0.01
• LOG S: -3.38
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 8