N-[(6-chloropyridin-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide

• ChemBase编号: 692263
• 分子式: C17H19ClFN3O
• 平均质量: 335.8036632
• 单一同位素质量: 335.12006814
• SMILES: C(=O)(N(Cc1cnc(Cl)cc1)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N(Cc1ccc(nc1)Cl)C)N(C)C
• InChI: InChI=1S/C17H19ClFN3O/c1-21(2)16(13-5-7-14(19)8-6-13)17(23)22(3)11-12-4-9-15(18)20-10-12/h4-10,16H,11H2,1-3H3
• InChIKey: BUPIKPNJGPWAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
• 别名: N-[(6-chloro-3-pyridinyl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.151473
• LogD (pH = 7.4): 2.5551698
• Log P: 2.7187161
• 摩尔折射率: 90.5844 cm^3
• 极化性: 34.402298 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.53
• LOG S: -3.81
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5