5-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 691359
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)cn(c(=O)cc1)C
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-21(2)12-13-23-11-8-20-18(23)15-6-9-24(10-7-15)19(26)16-4-5-17(25)22(3)14-16/h4-5,8,11,14-15H,6-7,9-10,12-13H2,1-3H3
• InChIKey: MVUMFWKPCLZDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-1-methylpyridin-2-one
• 别名: 5-[(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6635184
• LogD (pH = 7.4): -1.6985829
• Log P: -0.16738117
• 摩尔折射率: 102.6643 cm^3
• 极化性: 38.536514 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: -0.83
• LOG S: -2.41
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 5