4-cyano-1-methyl-N-(piperidin-3-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 604334
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCC1CNCCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NCC1CCCNC1)C
• InChI: InChI=1S/C13H18N4O/c1-17-9-11(6-14)5-12(17)13(18)16-8-10-3-2-4-15-7-10/h5,9-10,15H,2-4,7-8H2,1H3,(H,16,18)
• InChIKey: IGQHPEOVDVIKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-1-methyl-N-(piperidin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide
• 别名: 4-cyano-1-methyl-N-(piperidin-3-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.170326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9547687
• LogD (pH = 7.4): -2.4100986
• Log P: 0.27313533
• 摩尔折射率: 70.1633 cm^3
• 极化性: 26.320667 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.83
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 3