N-cyclopropyl-2-(4-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}piperidin-1-yl)acetamide

• ChemBase编号: 505754
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: C(=O)(Nc1cc(c(cc1)F)C)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)F)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C18H25FN4O2/c1-12-10-15(4-5-16(12)19)22-18(25)21-14-6-8-23(9-7-14)11-17(24)20-13-2-3-13/h4-5,10,13-14H,2-3,6-9,11H2,1H3,(H,20,24)(H2,21,22,25)
• InChIKey: IZRYZSTUMDPINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(4-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}piperidin-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(4-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}piperidin-1-yl)acetamide
• 别名: N-cyclopropyl-2-[4-({[(4-fluoro-3-methylphenyl)amino]carbonyl}amino)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.863678
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5159477
• LogD (pH = 7.4): 0.948085
• Log P: 1.1442975
• 摩尔折射率: 95.2178 cm^3
• 极化性: 35.661118 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: 2.36
• LOG S: -3.76
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5