1-(3-aminothiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 701254
• 分子式: C17H17F3N2O2S
• 平均质量: 370.3892896
• 单一同位素质量: 370.09628345
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)c(ccs1)N
• Canonical SMILES: Nc1ccsc1C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2S/c18-17(19,20)12-3-1-2-11(10-12)16(24)5-7-22(8-6-16)15(23)14-13(21)4-9-25-14/h1-4,9-10,24H,5-8,21H2
• InChIKey: NEEWIXAYPWTCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-aminothiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(3-aminothiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(3-amino-2-thienyl)carbonyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929953
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8493435
• LogD (pH = 7.4): 2.8493435
• Log P: 2.8493435
• 摩尔折射率: 90.7203 cm^3
• 极化性: 32.83643 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.97
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3