N-{1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 496290
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: S(=O)(=O)(NC1CCN(Cc2cn(c(c2)C#N)CC)CC1)C
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C14H22N4O2S/c1-3-18-11-12(8-14(18)9-15)10-17-6-4-13(5-7-17)16-21(2,19)20/h8,11,13,16H,3-7,10H2,1-2H3
• InChIKey: QOXDJKCGNZVUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8880922
• LogD (pH = 7.4): -0.3624744
• Log P: -0.12382876
• 摩尔折射率: 83.0305 cm^3
• 极化性: 32.489628 Å^3
• 极化表面积: 78.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.16
• 极化表面积: 78.13 Å^2
• 可自由旋转的化学键: 4