N-[3-(4-methoxyphenyl)propyl]-6-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 569051
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(=O)N(CC1)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C21H26N4O3/c1-24-12-13-25(15-20(24)26)19-10-7-17(14-23-19)21(27)22-11-3-4-16-5-8-18(28-2)9-6-16/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,22,27)
• InChIKey: OGTJLARBUFXOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-6-(4-methyl-3-oxo-1-piperazinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.596446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7072666
• LogD (pH = 7.4): 1.7782997
• Log P: 1.7792908
• 摩尔折射率: 108.7813 cm^3
• 极化性: 40.735863 Å^3
• 极化表面积: 74.77 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: 2.27
• LOG S: -4.33
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6