1-[2-(dimethylamino)ethyl]-N-(diphenylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 364579
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CCC(C(=O)NC(c2ccccc2)c2ccccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H29N3O2/c1-25(2)15-16-26-17-20(13-14-21(26)27)23(28)24-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,22H,13-17H2,1-2H3,(H,24,28)
• InChIKey: OLMYTLDREAXMEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.49692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44329682
• LogD (pH = 7.4): 1.3120167
• Log P: 2.4113786
• 摩尔折射率: 111.4749 cm^3
• 极化性: 43.395374 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6