4-methoxy-3,5-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 516913
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cc(c(c(c2)C)OC)C)cccn1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-12-18(13-16(2)19(15)27-4)21(26)23-14-17-6-5-7-22-20(17)25-10-8-24(3)9-11-25/h5-7,12-13H,8-11,14H2,1-4H3,(H,23,26)
• InChIKey: KYZQJPNIVXHPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3,5-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 4-methoxy-3,5-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• 别名: 4-methoxy-3,5-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.181541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.977699
• LogD (pH = 7.4): 2.6640027
• Log P: 2.9731553
• 摩尔折射率: 109.8266 cm^3
• 极化性: 40.885235 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.19
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5