3-[4-(dimethylamino)phenyl]-N-methyl-N-[2-(pyridin-4-yl)ethyl]propanamide

• ChemBase编号: 568979
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(N(CCc1ccncc1)C)CCc1ccc(N(C)C)cc1
• Canonical SMILES: CN(C(=O)CCc1ccc(cc1)N(C)C)CCc1ccncc1
• InChI: InChI=1S/C19H25N3O/c1-21(2)18-7-4-16(5-8-18)6-9-19(23)22(3)15-12-17-10-13-20-14-11-17/h4-5,7-8,10-11,13-14H,6,9,12,15H2,1-3H3
• InChIKey: ZPULIYCGVDJEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-N-methyl-N-[2-(pyridin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-N-methyl-N-[2-(pyridin-4-yl)ethyl]propanamide
• 别名: 3-[4-(dimethylamino)phenyl]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3813355
• LogD (pH = 7.4): 2.596299
• Log P: 2.599478
• 摩尔折射率: 95.2215 cm^3
• 极化性: 36.113396 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7