N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(dimethylcarbamoyl)methyl]piperidine-2-carboxamide

• ChemBase编号: 379191
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(CC(=O)N(C)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1CC(=O)N(C)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-15-13-16(2)26(23-15)18-10-8-17(9-11-18)22-21(28)19-7-5-6-12-25(19)14-20(27)24(3)4/h8-11,13,19H,5-7,12,14H2,1-4H3,(H,22,28)
• InChIKey: GXGLVMQVJSMEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(dimethylcarbamoyl)methyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(dimethylcarbamoyl)methyl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[2-(dimethylamino)-2-oxoethyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.382694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9243406
• LogD (pH = 7.4): 1.67362
• Log P: 1.6999199
• 摩尔折射率: 112.0404 cm^3
• 极化性: 42.545143 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.41
• LOG S: -3.2
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5