1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 515189
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C2CN(C(=O)Cn3c(=O)cccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C19H27N5O2/c1-21(2)12-13-22-11-8-20-19(22)16-6-5-10-23(14-16)18(26)15-24-9-4-3-7-17(24)25/h3-4,7-9,11,16H,5-6,10,12-15H2,1-2H3
• InChIKey: YLPWVPSEMVWKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyridin-2-one
• 别名: 1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.288258
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4533277
• LogD (pH = 7.4): -1.4978536
• Log P: 0.031455725
• 摩尔折射率: 102.5957 cm^3
• 极化性: 38.536423 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.97
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 6