3,3,3-trifluoro-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide

• ChemBase编号: 738324
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(=O)(CC(F)(F)F)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C17H23F3N2O/c1-21-10-8-15(9-11-21)22(16(23)13-17(18,19)20)12-7-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
• InChIKey: YYLZIULFTXSYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide
• IUPAC传统名: 3,3,3-trifluoro-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide
• 别名: 3,3,3-trifluoro-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.851047
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.32334754
• LogD (pH = 7.4): 1.4335043
• Log P: 2.5219672
• 摩尔折射率: 84.6374 cm^3
• 极化性: 31.775757 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6