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

• ChemBase编号: 585034
• 分子式: C25H23ClFN3O2
• 平均质量: 451.9204232
• 单一同位素质量: 451.14628289
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC=C(c2ccc(cc2)F)CC1)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C25H23ClFN3O2/c26-23-4-2-1-3-19(23)15-28-24(31)22-10-9-21(29-25(22)32)16-30-13-11-18(12-14-30)17-5-7-20(27)8-6-17/h1-11H,12-16H2,(H,28,31)(H,29,32)
• InChIKey: FYUBRRBFEHFMTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1669235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.727921
• LogD (pH = 7.4): 3.2658913
• Log P: 3.516218
• 摩尔折射率: 127.0435 cm^3
• 极化性: 47.220882 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: 3.88
• LOG S: -6.68
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6