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

• ChemBase编号: 569292
• 分子式: C20H32N2OS
• 平均质量: 348.54588
• 单一同位素质量: 348.22353465
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CNCC1CCN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)CNCc1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C20H32N2OS/c1-16(2)15-22-11-8-17(9-12-22)13-21-14-19-6-5-18(24-19)7-10-20(3,4)23/h5-6,16-17,21,23H,8-9,11-15H2,1-4H3
• InChIKey: IACGERJVFHWXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[({[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-[({[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]amino}methyl)-2-thienyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.64961
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8170927
• LogD (pH = 7.4): -0.70654863
• Log P: 3.7122715
• 摩尔折射率: 101.4981 cm^3
• 极化性: 40.290928 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 2.81
• LOG S: -3.13
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 8