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

• ChemBase编号: 575081
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(NC(=O)c2cc(CN3CCC(C(=O)OC)CC3)ccc2)n(ccn1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cccc(c1)C(=O)Nc1nccn1C
• InChI: InChI=1S/C19H24N4O3/c1-22-11-8-20-19(22)21-17(24)16-5-3-4-14(12-16)13-23-9-6-15(7-10-23)18(25)26-2/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3,(H,20,21,24)
• InChIKey: WMUYCXAVHGCAGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.337173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12511784
• LogD (pH = 7.4): 1.7186831
• Log P: 2.0149882
• 摩尔折射率: 100.61 cm^3
• 极化性: 37.82004 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.69
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6