4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 660944
• 分子式: C18H18FN3O
• 平均质量: 311.3534232
• 单一同位素质量: 311.14339043
• SMILES: C(=O)(N1CC=C(c2ccc(cc2)F)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN3O/c1-20-17-12-15(6-9-21-17)18(23)22-10-7-14(8-11-22)13-2-4-16(19)5-3-13/h2-7,9,12H,8,10-11H2,1H3,(H,20,21)
• InChIKey: IFVKKCWOSFNAIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3361144
• LogD (pH = 7.4): 2.422524
• Log P: 2.423754
• 摩尔折射率: 90.9782 cm^3
• 极化性: 32.80441 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.43
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3