5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 419659
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)cn(c(=O)cc1)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-21(2)11-12-23-10-8-20-18(23)15-5-4-9-24(14-15)19(26)16-6-7-17(25)22(3)13-16/h6-8,10,13,15H,4-5,9,11-12,14H2,1-3H3
• InChIKey: SCPDTYWJCFXIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-1-methylpyridin-2-one
• 别名: 5-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4962568
• LogD (pH = 7.4): -1.5407828
• Log P: -0.011473713
• 摩尔折射率: 102.5103 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.45
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 5