2-methoxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 830162
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)COC)cccn1
• Canonical SMILES: COCC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C20H26N4O3/c1-26-15-19(25)22-14-16-6-5-9-21-20(16)24-12-10-23(11-13-24)17-7-3-4-8-18(17)27-2/h3-9H,10-15H2,1-2H3,(H,22,25)
• InChIKey: KORMFKGREVCKTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7933655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.129212
• LogD (pH = 7.4): 1.7861156
• Log P: 1.8091367
• 摩尔折射率: 106.0256 cm^3
• 极化性: 39.730667 Å^3
• 极化表面积: 66.93 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: 1.42
• LOG S: -3.64
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5