N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 370323
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: C(=O)(c1cnccc1)NCC(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(N(C)C)CNC(=O)c1cccnc1
• InChI: InChI=1S/C17H21N3O/c1-13-6-4-7-14(10-13)16(20(2)3)12-19-17(21)15-8-5-9-18-11-15/h4-11,16H,12H2,1-3H3,(H,19,21)
• InChIKey: XAAGATYNEIFBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.821215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.57018626
• LogD (pH = 7.4): 1.2069796
• Log P: 2.146196
• 摩尔折射率: 85.2193 cm^3
• 极化性: 32.519306 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.35
• LOG S: -3.27
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5