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

• ChemBase编号: 476265
• 分子式: C31H37N3O2
• 平均质量: 483.64438
• 单一同位素质量: 483.28857744
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2ccc(cc2)c2ccccc2)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)c1ccc(cc1)c1ccccc1)Cc1ccccc1)C)C
• InChI: InChI=1S/C31H37N3O2/c1-32(2)23-30(35)33(3)29(22-24-10-6-4-7-11-24)27-18-20-34(21-19-27)31(36)28-16-14-26(15-17-28)25-12-8-5-9-13-25/h4-17,27,29H,18-23H2,1-3H3
• InChIKey: WJJKXISGECUKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-{2-phenyl-1-[1-(4-phenylbenzoyl)piperidin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-{2-phenyl-1-[1-(4-phenylbenzoyl)piperidin-4-yl]ethyl}acetamide
• 别名: N~1~-{1-[1-(4-biphenylylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.606797
• LogD (pH = 7.4): 4.243711
• Log P: 4.5971646
• 摩尔折射率: 147.0731 cm^3
• 极化性: 57.87762 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.86
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7