N-benzyl-1-[2-(dimethylamino)ethyl]-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 363113
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccccc2)CCc2ccccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N(Cc1ccccc1)CCc1ccccc1)C
• InChI: InChI=1S/C25H33N3O2/c1-26(2)17-18-27-20-23(13-14-24(27)29)25(30)28(19-22-11-7-4-8-12-22)16-15-21-9-5-3-6-10-21/h3-12,23H,13-20H2,1-2H3
• InChIKey: DGCWHPBBRYGDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[2-(dimethylamino)ethyl]-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-[2-(dimethylamino)ethyl]-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-benzyl-1-[2-(dimethylamino)ethyl]-6-oxo-N-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.00927299
• LogD (pH = 7.4): 1.7645872
• Log P: 2.8639488
• 摩尔折射率: 121.4564 cm^3
• 极化性: 47.088314 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -2.1
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8