N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide

• ChemBase编号: 697755
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCN(C)C)c1ncccc1
• Canonical SMILES: CN(CCN(C(=O)c1ccccn1)Cc1ccccc1C)C
• InChI: InChI=1S/C18H23N3O/c1-15-8-4-5-9-16(15)14-21(13-12-20(2)3)18(22)17-10-6-7-11-19-17/h4-11H,12-14H2,1-3H3
• InChIKey: MBPDLARDUQPJSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-(2-methylbenzyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15790746
• LogD (pH = 7.4): 1.5975747
• Log P: 2.6959553
• 摩尔折射率: 90.0738 cm^3
• 极化性: 34.36956 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6