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

• ChemBase编号: 470600
• 分子式: C18H25FN4O3
• 平均质量: 364.4145032
• 单一同位素质量: 364.1910689
• SMILES: C(=O)(Nc1c(cc(cc1)OC)F)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C18H25FN4O3/c1-26-14-4-5-16(15(19)10-14)22-18(25)21-13-6-8-23(9-7-13)11-17(24)20-12-2-3-12/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,20,24)(H2,21,22,25)
• InChIKey: NWZONIKUVFCVDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.735663
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1870403
• LogD (pH = 7.4): 0.27697363
• Log P: 0.47320482
• 摩尔折射率: 96.6398 cm^3
• 极化性: 36.447773 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 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: -2.81
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6