N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 376934
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C(=O)(NC(Cc1ccc(N(C)C)cc1)C)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CC(=O)NC(Cc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C19H31N3O/c1-15(13-16-5-7-18(8-6-16)21(2)3)20-19(23)14-17-9-11-22(4)12-10-17/h5-8,15,17H,9-14H2,1-4H3,(H,20,23)
• InChIKey: JNNZQRHTVDAXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-{2-[4-(dimethylamino)phenyl]-1-methylethyl}-2-(1-methylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.198767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7703606
• LogD (pH = 7.4): 1.0106509
• Log P: 2.4063683
• 摩尔折射率: 97.879 cm^3
• 极化性: 37.4262 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.61
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6