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

• ChemBase编号: 698848
• 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(Cc2cn(nc2)c2ccccc2)C)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H24N4O3/c1-21(18(24)17-10-6-7-11-22(17)19(25)26-2)13-15-12-20-23(14-15)16-8-4-3-5-9-16/h3-5,8-9,12,14,17H,6-7,10-11,13H2,1-2H3
• InChIKey: KJBCDSJXZRMSDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.973783
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0273304
• LogD (pH = 7.4): 2.0273614
• Log P: 2.0273619
• 摩尔折射率: 98.4447 cm^3
• 极化性: 38.203396 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