1-(3-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 584386
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1(c(=O)cccc1)CCC(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)CCn1ccccc1=O)C
• InChI: InChI=1S/C17H27N3O3/c1-18(2)14-17(23)8-5-11-20(13-9-17)16(22)7-12-19-10-4-3-6-15(19)21/h3-4,6,10,23H,5,7-9,11-14H2,1-2H3
• InChIKey: WMEKRYITNTWYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-oxopropyl)pyridin-2-one
• 别名: 1-(3-{4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}-3-oxopropyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 14.369518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9017992
• LogD (pH = 7.4): -2.3930435
• Log P: -0.62622094
• 摩尔折射率: 91.6192 cm^3
• 极化性: 34.67385 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.32
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 5