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

• ChemBase编号: 535412
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: C(=O)(NC(Cc1ccc(N(C)C)cc1)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(Cc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C20H33N3O/c1-5-23-12-10-18(11-13-23)15-20(24)21-16(2)14-17-6-8-19(9-7-17)22(3)4/h6-9,16,18H,5,10-15H2,1-4H3,(H,21,24)
• InChIKey: PPRORGUTVKVDBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.220215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5621385
• LogD (pH = 7.4): 1.1075959
• Log P: 2.7631762
• 摩尔折射率: 102.6276 cm^3
• 极化性: 39.271107 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.16
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7