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

• ChemBase编号: 714595
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(C(=O)OC)CCCC1)Cc1ccc(C(=O)Nc2cn(nc2)C)cc1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-22-13-16(11-20-22)21-18(24)15-8-6-14(7-9-15)12-23-10-4-3-5-17(23)19(25)26-2/h6-9,11,13,17H,3-5,10,12H2,1-2H3,(H,21,24)
• InChIKey: FQLQBPIGGZWFOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9619597
• LogD (pH = 7.4): 2.052585
• Log P: 2.1205873
• 摩尔折射率: 111.7786 cm^3
• 极化性: 37.810116 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: 2.15
• LOG S: -3.64
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6