6-(3,4-dimethylpiperazin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 822844
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(N(CC1)C)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCN(C(C1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-17-16-26(14-13-25(17)2)21-11-8-19(15-24-21)22(27)23-12-4-5-18-6-9-20(28-3)10-7-18/h6-11,15,17H,4-5,12-14,16H2,1-3H3,(H,23,27)
• InChIKey: WIZCHKGSKCVKOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.610671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91969925
• LogD (pH = 7.4): 2.626881
• Log P: 3.0961175
• 摩尔折射率: 113.519 cm^3
• 极化性: 42.88418 Å^3
• 极化表面积: 57.7 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: 2.79
• LOG S: -4.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6