2-[1-(propan-2-yl)piperidin-4-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 650903
• 分子式: C17H24F3N3O
• 平均质量: 343.3871696
• 单一同位素质量: 343.18714706
• SMILES: C(C(NC(=O)CC1CCN(CC1)C(C)C)c1cnccc1)(F)(F)F
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H24F3N3O/c1-12(2)23-8-5-13(6-9-23)10-15(24)22-16(17(18,19)20)14-4-3-7-21-11-14/h3-4,7,11-13,16H,5-6,8-10H2,1-2H3,(H,22,24)
• InChIKey: AYYSRPAPURXLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.856661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2260274
• LogD (pH = 7.4): 0.25178656
• Log P: 1.5535916
• 摩尔折射率: 86.4074 cm^3
• 极化性: 32.753445 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6