2-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 736679
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(Cc2c(c(c(cc2)OC)C)OC)CC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H26N4O3/c1-14-17(26-2)7-6-15(18(14)27-3)13-23-9-11-24(12-10-23)20-16(19(21)25)5-4-8-22-20/h4-8H,9-13H2,1-3H3,(H2,21,25)
• InChIKey: OEMIEQVVFBNOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-[4-(2,4-dimethoxy-3-methylbenzyl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.630049
• LogD (pH = 7.4): 1.9529676
• Log P: 2.0783865
• 摩尔折射率: 106.3519 cm^3
• 极化性: 39.80852 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.63
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 6