3-(1-butyl-1H-imidazol-2-yl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 416294
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C2CN(C(=O)Nc3c(ccc(c3)C)OC)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C21H30N4O2/c1-4-5-11-24-13-10-22-20(24)17-7-6-12-25(15-17)21(26)23-18-14-16(2)8-9-19(18)27-3/h8-10,13-14,17H,4-7,11-12,15H2,1-3H3,(H,23,26)
• InChIKey: OQXIXIHUITULBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-imidazol-2-yl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(1-butylimidazol-2-yl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• 别名: 3-(1-butyl-1H-imidazol-2-yl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.885847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9905672
• LogD (pH = 7.4): 3.629362
• Log P: 3.6582923
• 摩尔折射率: 108.7035 cm^3
• 极化性: 40.95592 Å^3
• 极化表面积: 59.39 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: 3.05
• LOG S: -4.51
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6