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

• ChemBase编号: 649351
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(C(C(=O)NCCCc2ncccc2)N(C)C)cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCCc1ccccn1)N(C)C
• InChI: InChI=1S/C19H25N3O/c1-15-8-6-9-16(14-15)18(22(2)3)19(23)21-13-7-11-17-10-4-5-12-20-17/h4-6,8-10,12,14,18H,7,11,13H2,1-3H3,(H,21,23)
• InChIKey: YUOCSTRZNVXNPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7446664
• LogD (pH = 7.4): 2.3664432
• Log P: 2.6486835
• 摩尔折射率: 93.5786 cm^3
• 极化性: 36.42776 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