2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-ethylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 425556
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(cc1)CC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H30N4O4/c1-4-16-5-7-18(25-13-16)14-26-22(28)12-19-23(29)24-9-10-27(19)15-17-6-8-20(30-2)21(11-17)31-3/h5-8,11,13,19H,4,9-10,12,14-15H2,1-3H3,(H,24,29)(H,26,28)
• InChIKey: GACNIBGUVOJKFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-ethylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-ethylpyridin-2-yl)methyl]acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(5-ethyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.5700245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6840285
• LogD (pH = 7.4): 1.2005959
• Log P: 1.2124403
• 摩尔折射率: 117.1855 cm^3
• 极化性: 45.61916 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.07
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6