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

• ChemBase编号: 539615
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1CCC(=O)NCC1)O
• Canonical SMILES: O=C1NCCN(CC1)CC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C18H24FN3O3/c19-15-5-2-1-4-14(15)12-22-9-3-7-18(25,17(22)24)13-21-10-6-16(23)20-8-11-21/h1-2,4-5,25H,3,6-13H2,(H,20,23)
• InChIKey: IEUZXAAEAHSAQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.432691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8260934
• LogD (pH = 7.4): -1.0986707
• Log P: 0.13955157
• 摩尔折射率: 91.5945 cm^3
• 极化性: 35.246944 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.73
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4