6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 846732
• 分子式: C28H28FN3O2
• 平均质量: 457.5392232
• 单一同位素质量: 457.21655537
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC=C(c2ccc(cc2)F)CC1)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C28H28FN3O2/c29-22-10-8-19(9-11-22)20-14-16-32(17-15-20)18-23-12-13-25(27(33)30-23)28(34)31-26-7-3-5-21-4-1-2-6-24(21)26/h1-2,4,6,8-14,26H,3,5,7,15-18H2,(H,30,33)(H,31,34)
• InChIKey: CRJDKUNZFULTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• 别名: 6-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-2-oxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1126692
• LogD (pH = 7.4): 3.6506395
• Log P: 3.9009662
• 摩尔折射率: 134.4205 cm^3
• 极化性: 50.06099 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 4.14
• LOG S: -7.02
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5