2-{4-[(5-cyclohexylthiophen-2-yl)methyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 756194
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: s1c(ccc1CN1CCN(CC(=O)NCC)CC1)C1CCCCC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C19H31N3OS/c1-2-20-19(23)15-22-12-10-21(11-13-22)14-17-8-9-18(24-17)16-6-4-3-5-7-16/h8-9,16H,2-7,10-15H2,1H3,(H,20,23)
• InChIKey: RMELPUVMBONPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-cyclohexylthiophen-2-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[(5-cyclohexylthiophen-2-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[(5-cyclohexyl-2-thienyl)methyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.582927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1252438
• LogD (pH = 7.4): 2.7854438
• Log P: 3.1735969
• 摩尔折射率: 101.1455 cm^3
• 极化性: 39.32284 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.63
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6