N-[(5-ethylpyridin-2-yl)methyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 836911
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC)C
• InChI: InChI=1S/C23H30N4O3/c1-4-17-8-9-19(25-14-17)16-26(2)22(28)13-21-23(29)24-10-11-27(21)15-18-6-5-7-20(12-18)30-3/h5-9,12,14,21H,4,10-11,13,15-16H2,1-3H3,(H,24,29)
• InChIKey: IVISLPSMGNPOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.871423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77881384
• LogD (pH = 7.4): 1.5667086
• Log P: 1.5937877
• 摩尔折射率: 115.619 cm^3
• 极化性: 44.931236 Å^3
• 极化表面积: 74.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -1.1
• 极化表面积: 74.77 Å^2