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

• ChemBase编号: 320017
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cc(OC)ccc2)cccn1
• Canonical SMILES: COc1cccc(c1)C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C19H24N4O2/c1-22-9-11-23(12-10-22)18-16(6-4-8-20-18)14-21-19(24)15-5-3-7-17(13-15)25-2/h3-8,13H,9-12,14H2,1-2H3,(H,21,24)
• InChIKey: OKVWAAMZCODABR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.529971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04914368
• LogD (pH = 7.4): 1.6371598
• Log P: 1.9463125
• 摩尔折射率: 99.7442 cm^3
• 极化性: 37.35529 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: 1.3
• LOG S: -3.2
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4