N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 839024
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c1(n(ccn1)C)SCCNC(=O)CC1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C20H27N5O2S/c1-24-12-8-23-20(24)28-14-10-21-18(26)15-17-19(27)22-9-13-25(17)11-7-16-5-3-2-4-6-16/h2-6,8,12,17H,7,9-11,13-15H2,1H3,(H,21,26)(H,22,27)
• InChIKey: KKZRFKGNDJHPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.000646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33809832
• LogD (pH = 7.4): 1.1134123
• Log P: 1.22989
• 摩尔折射率: 111.8143 cm^3
• 极化性: 43.124252 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -2.96
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 9