1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 678717
• 分子式: C18H20F3NOS
• 平均质量: 355.4177096
• 单一同位素质量: 355.12176993
• SMILES: C(c1cc(C2(CCN(Cc3c(ccs3)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: Cc1ccsc1CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3NOS/c1-13-5-10-24-16(13)12-22-8-6-17(23,7-9-22)14-3-2-4-15(11-14)18(19,20)21/h2-5,10-11,23H,6-9,12H2,1H3
• InChIKey: UVCTZJVDDIIIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(3-methyl-2-thienyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0035819
• LogD (pH = 7.4): 2.6142054
• Log P: 4.1850953
• 摩尔折射率: 90.732 cm^3
• 极化性: 33.817715 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4