(1-methyl-4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperazin-2-yl)methanol

• ChemBase编号: 383045
• 分子式: C15H26N2OS
• 平均质量: 282.44474
• 单一同位素质量: 282.17658446
• SMILES: N1(C(CN(Cc2sc(cc2)CC(C)C)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C15H26N2OS/c1-12(2)8-14-4-5-15(19-14)10-17-7-6-16(3)13(9-17)11-18/h4-5,12-13,18H,6-11H2,1-3H3
• InChIKey: AIYDSVSPFKUBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperazin-2-yl)methanol
• IUPAC传统名: (1-methyl-4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperazin-2-yl)methanol
• 别名: {4-[(5-isobutyl-2-thienyl)methyl]-1-methylpiperazin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.072545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2303912
• LogD (pH = 7.4): 2.0049417
• Log P: 2.8663259
• 摩尔折射率: 82.2331 cm^3
• 极化性: 32.096058 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.35
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5