2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 539923
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(CC(=O)NC(C)C)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: CC(NC(=O)CN1CCCC(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C18H27FN2O/c1-14(2)20-18(22)13-21-11-3-4-16(12-21)6-5-15-7-9-17(19)10-8-15/h7-10,14,16H,3-6,11-13H2,1-2H3,(H,20,22)
• InChIKey: JNBOIWVIVRAXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-N-isopropylacetamide
• 别名: 2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.674929
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5651349
• LogD (pH = 7.4): 2.3387876
• Log P: 3.2392514
• 摩尔折射率: 88.086 cm^3
• 极化性: 34.00492 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 4.11
• LOG S: -4.95
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6