3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-(4-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 572395
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(C2CN(C(=O)Nc3ccc(cc3)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C21H31N5O/c1-17-7-9-19(10-8-17)23-21(27)26-13-4-6-18(16-26)20-22-11-15-25(20)14-5-12-24(2)3/h7-11,15,18H,4-6,12-14,16H2,1-3H3,(H,23,27)
• InChIKey: PSVLNRJXIYWFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-(4-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}-N-(4-methylphenyl)piperidine-1-carboxamide
• 别名: 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-(4-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.793027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5126005
• LogD (pH = 7.4): 0.3008211
• Log P: 2.570669
• 摩尔折射率: 111.2512 cm^3
• 极化性: 41.806286 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.54
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6