butyl 3-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]carbamoyl}piperidine-1-carboxylate

• ChemBase编号: 414364
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(C(=O)OCCCC)CCC2)cc1
• Canonical SMILES: CCCCOC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H28N4O3/c1-3-4-14-28-21(27)24-12-5-6-17(15-24)20(26)23-18-7-9-19(10-8-18)25-13-11-22-16(25)2/h7-11,13,17H,3-6,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: QDSFZTVGBXXQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 3-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]carbamoyl}piperidine-1-carboxylate
• IUPAC传统名: butyl 3-{[4-(2-methylimidazol-1-yl)phenyl]carbamoyl}piperidine-1-carboxylate
• 别名: butyl 3-({[4-(2-methyl-1H-imidazol-1-yl)phenyl]amino}carbonyl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.354867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9576185
• LogD (pH = 7.4): 2.775588
• Log P: 2.9098032
• 摩尔折射率: 118.6508 cm^3
• 极化性: 41.80411 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.43
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7