N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 386139
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H32N4O4/c1-5-27-17(3)21(16(2)25-27)14-24-23(29)18-6-8-19(9-7-18)31-20-10-12-26(13-11-20)22(28)15-30-4/h6-9,20H,5,10-15H2,1-4H3,(H,24,29)
• InChIKey: ZWXSZBSOQCMVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.933316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80759734
• LogD (pH = 7.4): 0.8095179
• Log P: 0.8095425
• 摩尔折射率: 130.6778 cm^3
• 极化性: 45.136723 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.83
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6