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

• ChemBase编号: 683821
• 分子式: C21H25NO2S
• 平均质量: 355.4937
• 单一同位素质量: 355.16060005
• SMILES: s1c(ccc1C#CCO)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C21H25NO2S/c1-17-6-8-19(9-7-17)24-16-18-4-2-12-22(14-18)15-21-11-10-20(25-21)5-3-13-23/h6-11,18,23H,2,4,12-16H2,1H3
• InChIKey: ZZEGQDSPDVJGCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0095825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4240866
• LogD (pH = 7.4): 3.167396
• Log P: 4.3342476
• 摩尔折射率: 101.4671 cm^3
• 极化性: 39.745174 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