3-(4-ethylpiperazine-1-carbonyl)-N-[(5-methylthiophen-2-yl)methyl]aniline

• ChemBase编号: 491327
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(N1CCN(CC1)CC)c1cc(NCc2sc(cc2)C)ccc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cccc(c1)NCc1ccc(s1)C
• InChI: InChI=1S/C19H25N3OS/c1-3-21-9-11-22(12-10-21)19(23)16-5-4-6-17(13-16)20-14-18-8-7-15(2)24-18/h4-8,13,20H,3,9-12,14H2,1-2H3
• InChIKey: QEECWSRRWYCFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethylpiperazine-1-carbonyl)-N-[(5-methylthiophen-2-yl)methyl]aniline
• IUPAC传统名: 3-(4-ethylpiperazine-1-carbonyl)-N-[(5-methylthiophen-2-yl)methyl]aniline
• 别名: 3-[(4-ethylpiperazin-1-yl)carbonyl]-N-[(5-methyl-2-thienyl)methyl]aniline

理论计算性质

JChem

• Acid pKa: 19.247286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5435842
• LogD (pH = 7.4): 3.024659
• Log P: 3.2311592
• 摩尔折射率: 102.4811 cm^3
• 极化性: 37.990875 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.7
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5