6-(dimethylamino)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 395935
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(N(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H23N3O2/c1-21(2)17-11-8-15(13-20-17)18(22)19-12-4-5-14-6-9-16(23-3)10-7-14/h6-11,13H,4-5,12H2,1-3H3,(H,19,22)
• InChIKey: RAASMUSQYGJPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.6279545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7293031
• LogD (pH = 7.4): 2.830947
• Log P: 2.832423
• 摩尔折射率: 93.0501 cm^3
• 极化性: 34.71876 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.22
• LOG S: -4.95
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5