N-(3-chloro-4-fluorophenyl)-3-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 748978
• Molecular Formular: C19H21ClFN3O2
• Molecular Mass: 377.8403432
• Monoisotopic Mass: 377.13063283
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl)c1[nH]ccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H21ClFN3O2/c20-15-12-14(4-5-16(15)21)23-18(25)6-3-13-7-10-24(11-8-13)19(26)17-2-1-9-22-17/h1-2,4-5,9,12-13,22H,3,6-8,10-11H2,(H,23,25)
• InChIKey: AYWCSUPYRGRXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-3-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-3-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-3-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.607608
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1584527
• LogD (pH = 7.4): 3.1584525
• Log P: 3.1584527
• Molar Refractivity: 100.4226 cm^3
• Polarizability: 37.292202 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.64
• LOG S: -3.35
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5