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

• ChemBase编号: 454317
• 分子式: C24H24FN3O2S
• 平均质量: 437.5296632
• 单一同位素质量: 437.15732624
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC=C(c2ccc(cc2)F)CC1)C(=O)NC(c1sccc1)C
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C24H24FN3O2S/c1-16(22-3-2-14-31-22)26-23(29)21-9-8-20(27-24(21)30)15-28-12-10-18(11-13-28)17-4-6-19(25)7-5-17/h2-10,14,16H,11-13,15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: HPMIXHJGUYQBIO-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-(thiophen-2-yl)ethyl]-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-(thiophen-2-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 6-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-2-oxo-N-[1-(2-thienyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.1666975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4533328
• LogD (pH = 7.4): 2.9913027
• Log P: 3.2416296
• 摩尔折射率: 123.5474 cm^3
• 极化性: 45.851112 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -6.42
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6