N-[2-(dimethylamino)ethyl]-2-(4-ethylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 631869
• 分子式: C18H32N4OS
• 平均质量: 352.53788
• 单一同位素质量: 352.22968266
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C18H32N4OS/c1-5-20-9-11-21(12-10-20)15-18(23)22(13-8-19(3)4)14-17-7-6-16(2)24-17/h6-7H,5,8-15H2,1-4H3
• InChIKey: COAUWNFYVPXMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(4-ethylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(4-ethylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-(4-ethylpiperazin-1-yl)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.392193
• LogD (pH = 7.4): 0.10999536
• Log P: 1.8143497
• 摩尔折射率: 103.0649 cm^3
• 极化性: 39.737053 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.55
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 8