N-ethyl-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 745316
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(CN(c2cc(C(=O)NCC)ccn2)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCN(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H28N4O2/c1-5-22-20(26)16-10-11-23-19(14-16)24-12-13-25(21(2,3)15-24)17-6-8-18(27-4)9-7-17/h6-11,14H,5,12-13,15H2,1-4H3,(H,22,26)
• InChIKey: WTWBJHWZZVIBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxamide
• 别名: N-ethyl-2-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.315309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1009989
• LogD (pH = 7.4): 3.166032
• Log P: 3.1669192
• 摩尔折射率: 109.4357 cm^3
• 极化性: 40.655804 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.61
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5