2-[3-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)piperidin-1-yl]ethan-1-ol

• ChemBase编号: 773728
• 分子式: C15H26N2OS
• 平均质量: 282.44474
• 单一同位素质量: 282.17658446
• SMILES: c1(c(ccs1)C)CN(CC1CN(CCC1)CCO)C
• Canonical SMILES: OCCN1CCCC(C1)CN(Cc1sccc1C)C
• InChI: InChI=1S/C15H26N2OS/c1-13-5-9-19-15(13)12-16(2)10-14-4-3-6-17(11-14)7-8-18/h5,9,14,18H,3-4,6-8,10-12H2,1-2H3
• InChIKey: AKGJIUHQKKWVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)piperidin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)piperidin-1-yl]ethanol
• 别名: 2-[3-({methyl[(3-methyl-2-thienyl)methyl]amino}methyl)piperidin-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2542524
• LogD (pH = 7.4): -0.68446064
• Log P: 2.179807
• 摩尔折射率: 82.9944 cm^3
• 极化性: 32.0926 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.0
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6