1-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 740356
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(=O)NCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCNC(=O)CC1)F
• InChI: InChI=1S/C19H26FN3O4/c1-27-15-3-4-16(20)14(11-15)12-23-8-2-6-19(26,18(23)25)13-22-9-5-17(24)21-7-10-22/h3-4,11,26H,2,5-10,12-13H2,1H3,(H,21,24)
• InChIKey: PROBOMHVERWCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1,4-diazepan-5-one
• 别名: 1-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.431942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.976578
• LogD (pH = 7.4): -1.246868
• Log P: -0.018119693
• 摩尔折射率: 98.0577 cm^3
• 极化性: 37.793144 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -0.4
• LOG S: -2.94
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5