2-(dimethylamino)-N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-2-(4-methylphenyl)acetamide

• ChemBase编号: 365694
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: C1(CCN(CC1)CC)(N(C)C)CNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CCN1CCC(CC1)(CNC(=O)C(c1ccc(cc1)C)N(C)C)N(C)C
• InChI: InChI=1S/C21H36N4O/c1-7-25-14-12-21(13-15-25,24(5)6)16-22-20(26)19(23(3)4)18-10-8-17(2)9-11-18/h8-11,19H,7,12-16H2,1-6H3,(H,22,26)
• InChIKey: QWVRLPWCUVTDRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{[4-(dimethylamino)-1-ethyl-4-piperidinyl]methyl}-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.854373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.926874
• LogD (pH = 7.4): -0.7813219
• Log P: 1.8607644
• 摩尔折射率: 110.2991 cm^3
• 极化性: 42.95354 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.15
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7