N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 362655
• 分子式: C18H31N3OS
• 平均质量: 337.52324
• 单一同位素质量: 337.21878363
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCCC)C(N1CCN(CC1)C)C
• Canonical SMILES: CCCCN(C(=O)C(N1CCN(CC1)C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H31N3OS/c1-5-6-9-21(14-17-8-7-15(2)23-17)18(22)16(3)20-12-10-19(4)11-13-20/h7-8,16H,5-6,9-14H2,1-4H3
• InChIKey: PHZRGUFGGKAIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N-butyl-2-(4-methylpiperazin-1-yl)-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.68
• LOG S: -3.95
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.2073029
• LogD (pH = 7.4): 2.8946998
• Log P: 3.3315604
• 摩尔折射率: 98.6647 cm^3
• 极化性: 38.210163 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0