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

• ChemBase编号: 705912
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C(OC)CC)cccn1
• Canonical SMILES: CCC(C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)OC
• InChI: InChI=1S/C22H30N4O2/c1-4-20(28-3)22(27)24-16-18-9-7-11-23-21(18)26-14-12-25(13-15-26)19-10-6-5-8-17(19)2/h5-11,20H,4,12-16H2,1-3H3,(H,24,27)
• InChIKey: AIZGWRBTWLCZEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.923379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.888757
• LogD (pH = 7.4): 3.548452
• Log P: 3.571516
• 摩尔折射率: 113.6215 cm^3
• 极化性: 42.651302 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.82
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7