N-[4-fluoro-3-({[1-(pyridin-3-ylmethyl)piperidin-3-yl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 832033
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1F)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(Nc1cc(ccc1F)NC(=O)C)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C20H24FN5O2/c1-14(27)23-16-6-7-18(21)19(10-16)25-20(28)24-17-5-3-9-26(13-17)12-15-4-2-8-22-11-15/h2,4,6-8,10-11,17H,3,5,9,12-13H2,1H3,(H,23,27)(H2,24,25,28)
• InChIKey: ZKCCPIHQXLRAGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.39276
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.46578234
• LogD (pH = 7.4): 1.1484107
• Log P: 1.4725088
• 摩尔折射率: 107.2598 cm^3
• 极化性: 39.60873 Å^3
• 极化表面积: 86.36 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: 1.46
• LOG S: -1.96
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5