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

• ChemBase编号: 370178
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(C2CN(C(=O)Nc3cc(c(cc3)C)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H33N5O/c1-17-8-9-20(15-18(17)2)24-22(28)27-12-5-7-19(16-27)21-23-10-14-26(21)13-6-11-25(3)4/h8-10,14-15,19H,5-7,11-13,16H2,1-4H3,(H,24,28)
• InChIKey: ZIXBBHNJCBAKRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.799589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9991792
• LogD (pH = 7.4): 0.8142425
• Log P: 3.0840902
• 摩尔折射率: 116.2924 cm^3
• 极化性: 43.571228 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: 2.39
• LOG S: -4.04
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6