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

• ChemBase编号: 759056
• 分子式: C17H22ClFN4O2
• 平均质量: 368.8335832
• 单一同位素质量: 368.14153186
• SMILES: C(=O)(Nc1c(cc(cc1)F)Cl)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)F)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C17H22ClFN4O2/c18-14-9-11(19)1-4-15(14)22-17(25)21-13-5-7-23(8-6-13)10-16(24)20-12-2-3-12/h1,4,9,12-13H,2-3,5-8,10H2,(H,20,24)(H2,21,22,25)
• InChIKey: VSPMGLSZDGUZOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.320645
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.4253244
• LogD (pH = 7.4): 1.0387036
• Log P: 1.2349207
• 摩尔折射率: 94.9814 cm^3
• 极化性: 35.84335 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 1.97
• LOG S: -3.57
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5