5-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 430856
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)cn(c(=O)cc1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C20H29N5O2/c1-22(2)10-4-11-24-14-9-21-19(24)16-7-12-25(13-8-16)20(27)17-5-6-18(26)23(3)15-17/h5-6,9,14-16H,4,7-8,10-13H2,1-3H3
• InChIKey: ABHYBOPMHUPFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-1-methylpyridin-2-one
• 别名: 5-[(4-{1-[3-(dimethylamino)propyl]-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): -4.2044034
• LogD (pH = 7.4): -2.3790107
• Log P: -0.107421435
• 摩尔折射率: 107.5297 cm^3
• 极化性: 40.37553 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: -0.61
• LOG S: -2.7
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 6