N-[3-(2-ethoxyethoxy)phenyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 786180
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: C(=O)(N1CC=C(c2ccc(cc2)F)CC1)Nc1cc(OCCOCC)ccc1
• Canonical SMILES: CCOCCOc1cccc(c1)NC(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O3/c1-2-27-14-15-28-21-5-3-4-20(16-21)24-22(26)25-12-10-18(11-13-25)17-6-8-19(23)9-7-17/h3-10,16H,2,11-15H2,1H3,(H,24,26)
• InChIKey: YGQRPNYHXXXEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethoxyethoxy)phenyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-[3-(2-ethoxyethoxy)phenyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-[3-(2-ethoxyethoxy)phenyl]-4-(4-fluorophenyl)-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.975797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7798765
• LogD (pH = 7.4): 3.7798753
• Log P: 3.7798765
• 摩尔折射率: 109.3444 cm^3
• 极化性: 40.798916 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.37
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7