4-(4-chlorophenyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]butanamide

• ChemBase编号: 328284
• 分子式: C18H21ClN2O
• 平均质量: 316.82514
• 单一同位素质量: 316.13424098
• SMILES: n1c(cc(cc1C)CNC(=O)CCCc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(NCc1cc(C)nc(c1)C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN2O/c1-13-10-16(11-14(2)21-13)12-20-18(22)5-3-4-15-6-8-17(19)9-7-15/h6-11H,3-5,12H2,1-2H3,(H,20,22)
• InChIKey: AVVGGQQYTWUTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]butanamide
• 别名: 4-(4-chlorophenyl)-N-[(2,6-dimethyl-4-pyridinyl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.851041
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3318758
• LogD (pH = 7.4): 3.2439935
• Log P: 3.2904506
• 摩尔折射率: 89.73 cm^3
• 极化性: 34.824436 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.11
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6