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

• ChemBase ID: 345029
• Molecular Formular: C21H27FN2O4
• Molecular Mass: 390.4484832
• Monoisotopic Mass: 390.19548557
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H27FN2O4/c1-15-20(28-13-12-27-15)21(26)24-10-8-16(9-11-24)4-7-19(25)23-14-17-2-5-18(22)6-3-17/h2-3,5-6,16H,4,7-14H2,1H3,(H,23,25)
• InChIKey: AFLYNBWCBVCZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1809447
• LogD (pH = 7.4): 1.1809452
• Log P: 1.1809452
• Molar Refractivity: 105.3105 cm^3
• Polarizability: 39.762566 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -5.11
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6