3-(5-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 707214
• 分子式: C21H25NO2S
• 平均质量: 355.4937
• 单一同位素质量: 355.16060005
• SMILES: c1(scc(C#CCO)c1)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C21H25NO2S/c1-17-6-8-20(9-7-17)24-15-19-4-2-10-22(13-19)14-21-12-18(16-25-21)5-3-11-23/h6-9,12,16,19,23H,2,4,10-11,13-15H2,1H3
• InChIKey: KAVXHZDRFDBUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-[5-({3-[(4-methylphenoxy)methyl]piperidin-1-yl}methyl)-3-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.0914955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.217036
• LogD (pH = 7.4): 2.9380639
• Log P: 4.2018085
• 摩尔折射率: 101.683 cm^3
• 极化性: 39.73488 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.76
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7