2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(pyridin-4-yl)propyl]acetamide

• ChemBase编号: 502317
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(C(C(=O)NCCCc2ccncc2)N(C)C)cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCCc1ccncc1)N(C)C
• InChI: InChI=1S/C19H25N3O/c1-15-6-4-8-17(14-15)18(22(2)3)19(23)21-11-5-7-16-9-12-20-13-10-16/h4,6,8-10,12-14,18H,5,7,11H2,1-3H3,(H,21,23)
• InChIKey: ONLABVSDKUEOEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(pyridin-4-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(pyridin-4-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(4-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.470886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80142885
• LogD (pH = 7.4): 2.4914162
• Log P: 2.7747676
• 摩尔折射率: 94.0024 cm^3
• 极化性: 36.427124 Å^3
• 极化表面积: 45.23 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: 2.59
• LOG S: -2.38
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7