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

• ChemBase编号: 527460
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(NC(=O)C2CN(C(=O)CC2)CCN(C)C)(CC1)c1ccccc1
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NC1(CC1)c1ccccc1)C
• InChI: InChI=1S/C19H27N3O2/c1-21(2)12-13-22-14-15(8-9-17(22)23)18(24)20-19(10-11-19)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,20,24)
• InChIKey: HHMTVPJGFVNGEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.838204
• LogD (pH = 7.4): -0.08289007
• Log P: 1.0164717
• 摩尔折射率: 94.2929 cm^3
• 极化性: 36.749954 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -1.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5