N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-3-(pyridin-4-yl)propanamide

• ChemBase编号: 754352
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N(C(CN(C)C)c1ccccc1)(C(=O)CCc1ccncc1)C
• Canonical SMILES: CN(CC(N(C(=O)CCc1ccncc1)C)c1ccccc1)C
• InChI: InChI=1S/C19H25N3O/c1-21(2)15-18(17-7-5-4-6-8-17)22(3)19(23)10-9-16-11-13-20-14-12-16/h4-8,11-14,18H,9-10,15H2,1-3H3
• InChIKey: NLDCMGQTGWIHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-3-(pyridin-4-yl)propanamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.408628
• LogD (pH = 7.4): 1.4788651
• Log P: 2.2811847
• 摩尔折射率: 93.7272 cm^3
• 极化性: 36.50744 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: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7