1-ethyl-3-methyl-N-[2-(1H-pyrrol-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 367350
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: C1(C(=O)NCCn2cccc2)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCn1cccc1
• InChI: InChI=1S/C15H25N3O/c1-3-17-11-6-7-15(2,13-17)14(19)16-8-12-18-9-4-5-10-18/h4-5,9-10H,3,6-8,11-13H2,1-2H3,(H,16,19)
• InChIKey: HSPMSXUIMVEYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-[2-(1H-pyrrol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-[2-(pyrrol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-ethyl-3-methyl-N-[2-(1H-pyrrol-1-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.11686
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5765488
• LogD (pH = 7.4): -0.47105455
• Log P: 1.8540243
• 摩尔折射率: 77.929 cm^3
• 极化性: 30.299599 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.67
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5