2-methyl-4-{5-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]thiophen-2-yl}but-3-yn-2-ol

• ChemBase编号: 551779
• 分子式: C21H24F3N3OS
• 平均质量: 423.4949696
• 单一同位素质量: 423.15921806
• SMILES: C(c1cnc(N2CC(NCc3sc(C#CC(O)(C)C)cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: CC(C#Cc1ccc(s1)CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F)(O)C
• InChI: InChI=1S/C21H24F3N3OS/c1-20(2,28)10-9-17-6-7-18(29-17)13-25-16-4-3-11-27(14-16)19-8-5-15(12-26-19)21(22,23)24/h5-8,12,16,25,28H,3-4,11,13-14H2,1-2H3
• InChIKey: BQTVNMLEBOIOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]thiophen-2-yl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{5-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]thiophen-2-yl}but-3-yn-2-ol
• 别名: 2-methyl-4-{5-[({1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}amino)methyl]-2-thienyl}-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5970219
• LogD (pH = 7.4): 3.1139972
• Log P: 4.610524
• 摩尔折射率: 107.3439 cm^3
• 极化性: 40.440292 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 3.58
• LOG S: -7.32
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6