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

• ChemBase编号: 866121
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)COCC)CCCC2)cc1
• Canonical SMILES: CCOCC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-4-28-14-20(26)24-12-6-5-7-19(24)21(27)22-17-8-10-18(11-9-17)25-16(3)13-15(2)23-25/h8-11,13,19H,4-7,12,14H2,1-3H3,(H,22,27)
• InChIKey: VBXVDRBFZBWTJB-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-ethoxyacetyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-ethoxyacetyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(ethoxyacetyl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.352239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9897934
• LogD (pH = 7.4): 1.9910913
• Log P: 1.9911078
• 摩尔折射率: 109.8134 cm^3
• 极化性: 41.71485 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.16
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6