2-methyl-4-(5-{[methyl({[1-(2-methylpropyl)piperidin-4-yl]methyl})amino]methyl}thiophen-2-yl)but-3-yn-2-ol

• ChemBase编号: 486729
• 分子式: C21H34N2OS
• 平均质量: 362.57246
• 单一同位素质量: 362.23918472
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(CC1CCN(CC(C)C)CC1)C
• Canonical SMILES: CN(Cc1ccc(s1)C#CC(O)(C)C)CC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C21H34N2OS/c1-17(2)14-23-12-9-18(10-13-23)15-22(5)16-20-7-6-19(25-20)8-11-21(3,4)24/h6-7,17-18,24H,9-10,12-16H2,1-5H3
• InChIKey: UVUUZUOHBJZOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(5-{[methyl({[1-(2-methylpropyl)piperidin-4-yl]methyl})amino]methyl}thiophen-2-yl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(5-{[methyl({[1-(2-methylpropyl)piperidin-4-yl]methyl})amino]methyl}thiophen-2-yl)but-3-yn-2-ol
• 别名: 4-(5-{[[(1-isobutyl-4-piperidinyl)methyl](methyl)amino]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5300741
• LogD (pH = 7.4): -0.10023321
• Log P: 4.0953193
• 摩尔折射率: 106.7928 cm^3
• 极化性: 42.13489 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.36
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7