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

• ChemBase ID: 381369
• Molecular Formular: C20H22ClFN2O3
• Molecular Mass: 392.8516832
• Monoisotopic Mass: 392.13029847
• SMILES: C(=O)(c1c(cco1)C)N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C20H22ClFN2O3/c1-13-8-11-27-19(13)20(26)24-9-6-14(7-10-24)2-5-18(25)23-15-3-4-17(22)16(21)12-15/h3-4,8,11-12,14H,2,5-7,9-10H2,1H3,(H,23,25)
• InChIKey: RIFPZZBAGDWSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-3-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-3-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-3-[1-(3-methyl-2-furoyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134459
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7322357
• LogD (pH = 7.4): 3.7322354
• Log P: 3.7322357
• Molar Refractivity: 103.2184 cm^3
• Polarizability: 38.246117 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -6.3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5