1-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 692500
• 分子式: C18H27NO2S
• 平均质量: 321.47748
• 单一同位素质量: 321.17625011
• SMILES: c1(scc(c1)CN1CC(CC=C(C)C)(CO)CCC1)C(=O)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1csc(c1)C(=O)C)CC=C(C)C
• InChI: InChI=1S/C18H27NO2S/c1-14(2)5-7-18(13-20)6-4-8-19(12-18)10-16-9-17(15(3)21)22-11-16/h5,9,11,20H,4,6-8,10,12-13H2,1-3H3
• InChIKey: AGYAFDWIORPLQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.680335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.004715
• LogD (pH = 7.4): 2.6049426
• Log P: 2.9128857
• 摩尔折射率: 93.8814 cm^3
• 极化性: 35.999664 Å^3
• 极化表面积: 40.54 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: 2.88
• LOG S: -3.0
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6