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

• ChemBase编号: 578894
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2cc(c(cc2C)OC)C)cccn1
• Canonical SMILES: COc1cc(C)c(cc1C)CNCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H30N4O2/c1-16-13-21(28-4)17(2)12-20(16)15-23-14-19-6-5-7-24-22(19)26-10-8-25(9-11-26)18(3)27/h5-7,12-13,23H,8-11,14-15H2,1-4H3
• InChIKey: MDRHSGDBZDSCNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12906629
• LogD (pH = 7.4): 1.5963076
• Log P: 2.6840823
• 摩尔折射率: 113.3707 cm^3
• 极化性: 42.942307 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -3.09
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5