1-{4-[3-({[(2-methylphenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 551768
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2c(C)cccc2)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1ccccc1C
• InChI: InChI=1S/C20H26N4O/c1-16-6-3-4-7-18(16)14-21-15-19-8-5-9-22-20(19)24-12-10-23(11-13-24)17(2)25/h3-9,21H,10-15H2,1-2H3
• InChIKey: PCXYBFIZFFNQDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-({[(2-methylphenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-({[(2-methylphenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-(2-methylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5180414
• LogD (pH = 7.4): 1.193231
• Log P: 2.328332
• 摩尔折射率: 101.8663 cm^3
• 极化性: 38.666477 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.55
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5