N-[(4-fluorophenyl)methyl]-3-{1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}propanamide

• ChemBase ID: 325921
• Molecular Formular: C20H25FN2O3S2
• Molecular Mass: 424.5525032
• Monoisotopic Mass: 424.12906289
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)S(=O)(=O)c1scc(c1)C
• InChI: InChI=1S/C20H25FN2O3S2/c1-15-12-20(27-14-15)28(25,26)23-10-8-16(9-11-23)4-7-19(24)22-13-17-2-5-18(21)6-3-17/h2-3,5-6,12,14,16H,4,7-11,13H2,1H3,(H,22,24)
• InChIKey: USKZWWHXHMZVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-{1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[1-(4-methylthiophen-2-ylsulfonyl)piperidin-4-yl]propanamide
• Synonyms: N-(4-fluorobenzyl)-3-{1-[(4-methyl-2-thienyl)sulfonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4766772
• LogD (pH = 7.4): 3.4766772
• Log P: 3.4766774
• Molar Refractivity: 108.4221 cm^3
• Polarizability: 42.415783 Å^3
• Polar Surface Area: 66.48 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: 3.67
• LOG S: -5.63
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6