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

• ChemBase编号: 672420
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(n(ccn1)C)SCCNC(=O)CC1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCCSc1nccn1C
• InChI: InChI=1S/C21H29N5O2S/c1-25-13-9-24-21(25)29-15-11-22-19(27)16-18-20(28)23-10-14-26(18)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,9,13,18H,5,8,10-12,14-16H2,1H3,(H,22,27)(H,23,28)
• InChIKey: KNTSHXAWFXLSPD-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-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.00888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09091633
• LogD (pH = 7.4): 1.5012
• Log P: 1.6744587
• 摩尔折射率: 116.4153 cm^3
• 极化性: 44.96435 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.37
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 10