N-(1-cyclopentanecarbonylpiperidin-4-yl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide

• ChemBase编号: 656430
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(NC1CCN(C(=O)C2CCCC2)CC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NC1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C22H33N3O2/c1-16-8-10-17(11-9-16)20(24(2)3)21(26)23-19-12-14-25(15-13-19)22(27)18-6-4-5-7-18/h8-11,18-20H,4-7,12-15H2,1-3H3,(H,23,26)
• InChIKey: WZTWUHWOABZVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentanecarbonylpiperidin-4-yl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• IUPAC传统名: N-(1-cyclopentanecarbonylpiperidin-4-yl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• 别名: N-[1-(cyclopentylcarbonyl)-4-piperidinyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.559392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58201206
• LogD (pH = 7.4): 2.1663904
• Log P: 2.457371
• 摩尔折射率: 108.5142 cm^3
• 极化性: 42.19799 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5