2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide

• ChemBase编号: 790464
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: O=C(C(=O)c1cccn1C)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c1-20-11-7-8-15(20)16(22)17(23)19-14-18(9-3-4-10-18)21-12-5-2-6-13-21/h7-8,11H,2-6,9-10,12-14H2,1H3,(H,19,23)
• InChIKey: FJYSEVIYLTYFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(1-methylpyrrol-2-yl)-2-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide
• 别名: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.952629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6221138
• LogD (pH = 7.4): 1.1235646
• Log P: 2.2782636
• 摩尔折射率: 90.9715 cm^3
• 极化性: 35.06839 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.06
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5