2,6-dichloro-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 84475
• 分子式: C19H14Cl3N3O
• 平均质量: 406.69296
• 单一同位素质量: 405.02024512
• SMILES: N(C(=O)c1cc(nc(c1)Cl)Cl)(Cc1cccnc1)Cc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CN(C(=O)c1cc(Cl)nc(c1)Cl)Cc1cccnc1
• InChI: InChI=1S/C19H14Cl3N3O/c20-16-5-3-13(4-6-16)11-25(12-14-2-1-7-23-10-14)19(26)15-8-17(21)24-18(22)9-15/h1-10H,11-12H2
• InChIKey: ZXJFHUBYWGPXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: 2,6-dichloro-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• 别名: N4-(4-chlorobenzyl)-N4-(3-pyridylmethyl)-2,6-dichloroisonicotinamide

登记号

• MDL号: MFCD00179780
• PubChem SID: 162071591
• PubChem CID: 2782119

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4650764
• LogD (pH = 7.4): 4.536319
• Log P: 4.5373282
• 摩尔折射率: 106.3782 cm^3
• 极化性: 40.00664 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true