2-(4-{[(4-cyano-2-fluorophenyl)carbamoyl]amino}piperidin-1-yl)-N-cyclopropylacetamide

• ChemBase编号: 758943
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)F)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C18H22FN5O2/c19-15-9-12(10-20)1-4-16(15)23-18(26)22-14-5-7-24(8-6-14)11-17(25)21-13-2-3-13/h1,4,9,13-14H,2-3,5-8,11H2,(H,21,25)(H2,22,23,26)
• InChIKey: ZMWXRFJVUKIZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(4-cyano-2-fluorophenyl)carbamoyl]amino}piperidin-1-yl)-N-cyclopropylacetamide
• IUPAC传统名: 2-(4-{[(4-cyano-2-fluorophenyl)carbamoyl]amino}piperidin-1-yl)-N-cyclopropylacetamide
• 别名: 2-[4-({[(4-cyano-2-fluorophenyl)amino]carbonyl}amino)piperidin-1-yl]-N-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 11.415233
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.173273
• LogD (pH = 7.4): 0.29072052
• Log P: 0.48697227
• 摩尔折射率: 95.8982 cm^3
• 极化性: 35.75596 Å^3
• 极化表面积: 97.26 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: 4
• 质子供体: 3
• Log P: 1.11
• LOG S: -3.03
• 极化表面积: 97.26 Å^2
• 可自由旋转的化学键: 5