3,3,3-trifluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 781026
• 分子式: C14H24F3N3O
• 平均质量: 307.3550696
• 单一同位素质量: 307.18714706
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CC(F)(F)F)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C14H24F3N3O/c1-19-7-4-12(5-8-19)20-6-2-3-11(10-20)18-13(21)9-14(15,16)17/h11-12H,2-10H2,1H3,(H,18,21)
• InChIKey: DOPALCJDWMRTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: 3,3,3-trifluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
• 别名: 3,3,3-trifluoro-N-(1'-methyl-1,4'-bipiperidin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.1511345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.039497
• LogD (pH = 7.4): -1.3780777
• Log P: 0.76936585
• 摩尔折射率: 75.6034 cm^3
• 极化性: 28.599876 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.63
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3