N-{4-fluoro-3-[({2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)amino]phenyl}propanamide

• ChemBase编号: 533461
• 分子式: C18H27FN4O3
• 平均质量: 366.4303832
• 单一同位素质量: 366.20671896
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1F)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)Nc1cc(ccc1F)NC(=O)CC
• InChI: InChI=1S/C18H27FN4O3/c1-2-17(25)21-14-5-6-15(19)16(10-14)22-18(26)20-7-9-23-8-3-4-13(11-23)12-24/h5-6,10,13,24H,2-4,7-9,11-12H2,1H3,(H,21,25)(H2,20,22,26)
• InChIKey: LWCCDLAGTWPWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-fluoro-3-[({2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)amino]phenyl}propanamide
• IUPAC传统名: N-{4-fluoro-3-[({2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)amino]phenyl}propanamide
• 别名: N-(4-fluoro-3-{[({2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}amino)carbonyl]amino}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.407151
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.5978951
• LogD (pH = 7.4): 0.17607015
• Log P: 1.0208964
• 摩尔折射率: 100.6633 cm^3
• 极化性: 37.09551 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.56
• LOG S: -3.2
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 7