N-(3-chloro-4-fluorophenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 684813
• Molecular Formular: C20H24ClFN2O4
• Molecular Mass: 410.8669632
• Monoisotopic Mass: 410.14086316
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C20H24ClFN2O4/c1-13-19(28-11-10-27-13)20(26)24-8-6-14(7-9-24)2-5-18(25)23-15-3-4-17(22)16(21)12-15/h3-4,12,14H,2,5-11H2,1H3,(H,23,25)
• InChIKey: HTBSVRIDQMVCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0780847
• LogD (pH = 7.4): 2.0780852
• Log P: 2.0780852
• Molar Refractivity: 107.0611 cm^3
• Polarizability: 39.875698 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -5.93
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5