4-(thiophen-2-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}butanamide

• ChemBase编号: 498221
• 分子式: C19H22F3N3OS
• 平均质量: 397.4576896
• 单一同位素质量: 397.143568
• SMILES: C(c1cnc(N2CC(NC(=O)CCCc3sccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CCCc1cccs1
• InChI: InChI=1S/C19H22F3N3OS/c20-19(21,22)14-8-9-17(23-12-14)25-10-2-4-15(13-25)24-18(26)7-1-5-16-6-3-11-27-16/h3,6,8-9,11-12,15H,1-2,4-5,7,10,13H2,(H,24,26)
• InChIKey: PCNHHZOVVQMWAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(thiophen-2-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}butanamide
• IUPAC传统名: 4-(thiophen-2-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}butanamide
• 别名: 4-(2-thienyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}butanamide

理论计算性质

JChem

• 极化性: 36.974453 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.929791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.271674
• LogD (pH = 7.4): 4.456703
• Log P: 4.459709
• 摩尔折射率: 100.1895 cm^3

Provided by Chembridge

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 4.19
• LOG S: -6.89