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

• ChemBase编号: 334238
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(C2CN(C(=O)Nc3c(C)cccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C21H31N5O/c1-17-8-4-5-10-19(17)23-21(27)26-13-6-9-18(16-26)20-22-11-15-25(20)14-7-12-24(2)3/h4-5,8,10-11,15,18H,6-7,9,12-14,16H2,1-3H3,(H,23,27)
• InChIKey: YGRRTUHBFZXIDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.604843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5126005
• LogD (pH = 7.4): 0.30082133
• Log P: 2.570669
• 摩尔折射率: 111.2512 cm^3
• 极化性: 41.80727 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