1-[2-(dimethylamino)ethyl]-N-ethyl-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 529406
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccncc2)CC)C1)CCN(C)C
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCN(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H28N4O2/c1-4-21(13-15-7-9-19-10-8-15)18(24)16-5-6-17(23)22(14-16)12-11-20(2)3/h7-10,16H,4-6,11-14H2,1-3H3
• InChIKey: QRONILMCSXKPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-ethyl-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-ethyl-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-ethyl-6-oxo-N-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9743297
• LogD (pH = 7.4): -1.1110313
• Log P: -0.010049909
• 摩尔折射率: 94.6805 cm^3
• 极化性: 36.582355 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: -0.16
• LOG S: -1.5
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7