1-{4-[3-({[(2,4,5-trimethylphenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 711273
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2cc(c(cc2C)C)C)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1cc(C)c(cc1C)C
• InChI: InChI=1S/C22H30N4O/c1-16-12-18(3)21(13-17(16)2)15-23-14-20-6-5-7-24-22(20)26-10-8-25(9-11-26)19(4)27/h5-7,12-13,23H,8-11,14-15H2,1-4H3
• InChIKey: PNGPUGCPXYBVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-({[(2,4,5-trimethylphenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-({[(2,4,5-trimethylphenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-(2,4,5-trimethylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47232264
• LogD (pH = 7.4): 2.1651542
• Log P: 3.3551748
• 摩尔折射率: 111.9487 cm^3
• 极化性: 42.197124 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: 1.1
• LOG S: -3.41
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5