N,N-dimethyl-4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperazine-1-carboxamide

• ChemBase编号: 757788
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: C(=O)(N1CCN(Cc2sc(cc2)CC(C)C)CC1)N(C)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C16H27N3OS/c1-13(2)11-14-5-6-15(21-14)12-18-7-9-19(10-8-18)16(20)17(3)4/h5-6,13H,7-12H2,1-4H3
• InChIKey: GHOXWPFDZSHNQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperazine-1-carboxamide
• 别名: 4-[(5-isobutyl-2-thienyl)methyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3623651
• LogD (pH = 7.4): 2.70174
• Log P: 2.8373618
• 摩尔折射率: 89.0119 cm^3
• 极化性: 34.138004 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.16
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4