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

• ChemBase编号: 504696
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C(=O)CCn2c(=O)cccc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)CCn1ccccc1=O)C
• InChI: InChI=1S/C16H25N3O3/c1-17(2)12-16(22)8-5-10-19(13-16)15(21)7-11-18-9-4-3-6-14(18)20/h3-4,6,9,22H,5,7-8,10-13H2,1-2H3
• InChIKey: HLOSFUUBQVQUAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.023284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8832202
• LogD (pH = 7.4): -2.286239
• Log P: -0.6861807
• 摩尔折射率: 86.7538 cm^3
• 极化性: 32.83656 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: -0.85
• LOG S: -2.03
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 5