N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 533456
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C(=O)(c1cc(nc(c1)C)C)NCC(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCCC1)CNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H26FN3O/c1-15-12-18(13-16(2)24-15)21(26)23-14-20(25-10-4-3-5-11-25)17-6-8-19(22)9-7-17/h6-9,12-13,20H,3-5,10-11,14H2,1-2H3,(H,23,26)
• InChIKey: NAVWBBKZIGRUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.40471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.800152
• LogD (pH = 7.4): 2.5126567
• Log P: 2.888583
• 摩尔折射率: 101.7195 cm^3
• 极化性: 38.722614 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.17
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5