N-(4-fluoro-3-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)propanamide

• ChemBase ID: 725773
• Molecular Formular: C19H29FN4O3
• Molecular Mass: 380.4569632
• Monoisotopic Mass: 380.22236903
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1F)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc(ccc1F)NC(=O)CC)C1CCN(CC1)C
• InChI: InChI=1S/C19H29FN4O3/c1-4-18(25)21-14-5-6-16(20)17(13-14)22-19(26)24(11-12-27-3)15-7-9-23(2)10-8-15/h5-6,13,15H,4,7-12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: NFEHXQCXIRRRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-3-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)propanamide
• IUPAC Traditional name: N-(4-fluoro-3-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)propanamide
• Synonyms: N-[4-fluoro-3-({[(2-methoxyethyl)(1-methylpiperidin-4-yl)amino]carbonyl}amino)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.288242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.435408
• LogD (pH = 7.4): 0.32552487
• Log P: 1.3855416
• Molar Refractivity: 105.592 cm^3
• Polarizability: 38.99657 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.54
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7