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

• ChemBase编号: 528606
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(=O)(NC1CCN(CC1)c1ccccc1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NC1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C22H29N3O/c1-17-9-11-18(12-10-17)21(24(2)3)22(26)23-19-13-15-25(16-14-19)20-7-5-4-6-8-20/h4-12,19,21H,13-16H2,1-3H3,(H,23,26)
• InChIKey: SWGRDDCJWWOVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-(1-phenylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-(1-phenylpiperidin-4-yl)acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-N-(1-phenyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.684031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3653355
• LogD (pH = 7.4): 3.1582544
• Log P: 3.4526634
• 摩尔折射率: 108.1403 cm^3
• 极化性: 41.431633 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.74
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5