2-(dimethylamino)-N-methyl-N-(2-phenyl-1-{1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)acetamide

• ChemBase编号: 469539
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2ccc(n3nccc3)cc2)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)c1ccc(cc1)n1cccn1)Cc1ccccc1)C)C
• InChI: InChI=1S/C28H35N5O2/c1-30(2)21-27(34)31(3)26(20-22-8-5-4-6-9-22)23-14-18-32(19-15-23)28(35)24-10-12-25(13-11-24)33-17-7-16-29-33/h4-13,16-17,23,26H,14-15,18-21H2,1-3H3
• InChIKey: ABMJJLDQFXBFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-(2-phenyl-1-{1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-(2-phenyl-1-{1-[4-(pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)acetamide
• 别名: N~1~,N~2~,N~2~-trimethyl-N~1~-(2-phenyl-1-{1-[4-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}ethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0453329
• LogD (pH = 7.4): 2.6823034
• Log P: 3.0357578
• 摩尔折射率: 140.2986 cm^3
• 极化性: 53.94575 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.73
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7