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

• ChemBase编号: 736719
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCCc1ncccc1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C19H25N3O/c1-15-9-11-16(12-10-15)18(22(2)3)19(23)21-14-6-8-17-7-4-5-13-20-17/h4-5,7,9-13,18H,6,8,14H2,1-3H3,(H,21,23)
• InChIKey: KZMMQWFNNRCXIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.475698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7255248
• LogD (pH = 7.4): 2.3568568
• Log P: 2.6486835
• 摩尔折射率: 93.5786 cm^3
• 极化性: 36.427715 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