2-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 757363
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC(C1)(CO)CC=C(C)C)C
• InChI: InChI=1S/C18H31N3O2/c1-15(2)5-7-18(14-23)6-4-8-20(13-18)11-17-12-21(9-10-22)19-16(17)3/h5,12,22-23H,4,6-11,13-14H2,1-3H3
• InChIKey: SYYIUYCCECUUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 14.897685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.508886
• LogD (pH = 7.4): 0.25231168
• Log P: 1.311485
• 摩尔折射率: 106.3759 cm^3
• 极化性: 36.38899 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -1.93
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7