1-cyclopentyl-6-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 644168
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(CC(C(=O)NCCn2cccc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCn1cccc1
• InChI: InChI=1S/C17H25N3O2/c21-16-8-7-14(13-20(16)15-5-1-2-6-15)17(22)18-9-12-19-10-3-4-11-19/h3-4,10-11,14-15H,1-2,5-9,12-13H2,(H,18,22)
• InChIKey: UNBBHRBKUXNZHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-[2-(pyrrol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.871192
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3440034
• LogD (pH = 7.4): 1.3440038
• Log P: 1.3440038
• 摩尔折射率: 84.7181 cm^3
• 极化性: 32.940624 Å^3
• 极化表面积: 54.34 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: 1.21
• LOG S: -2.45
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5