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

• ChemBase编号: 829536
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(CCOCC)CCCC2)cc1
• Canonical SMILES: CCOCCN1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H30N4O2/c1-4-27-14-13-24-12-6-5-7-20(24)21(26)22-18-8-10-19(11-9-18)25-17(3)15-16(2)23-25/h8-11,15,20H,4-7,12-14H2,1-3H3,(H,22,26)
• InChIKey: UWAZEJUGIPXPLS-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-(2-ethoxyethyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-ethoxyethyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-ethoxyethyl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.38323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.076085
• LogD (pH = 7.4): 2.6302223
• Log P: 2.8913596
• 摩尔折射率: 110.1323 cm^3
• 极化性: 42.031464 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7