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

• ChemBase编号: 787463
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(C(=O)N(Cc2ccc(n3nccc3)cc2)C)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H24N4O3/c1-21(18(24)17-6-3-4-12-22(17)19(25)26-2)14-15-7-9-16(10-8-15)23-13-5-11-20-23/h5,7-11,13,17H,3-4,6,12,14H2,1-2H3
• InChIKey: CASPLTBHRIZBEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.974857
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0273046
• LogD (pH = 7.4): 2.0273612
• Log P: 2.0273619
• 摩尔折射率: 98.4447 cm^3
• 极化性: 38.202847 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.79
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5