3-{1-[4-(4-fluorophenyl)butanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 502412
• Molecular Formular: C26H33FN2O3
• Molecular Mass: 440.5502232
• Monoisotopic Mass: 440.24752115
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C26H33FN2O3/c1-19-17-23(32-2)13-14-24(19)28-25(30)15-10-21-6-4-16-29(18-21)26(31)7-3-5-20-8-11-22(27)12-9-20/h8-9,11-14,17,21H,3-7,10,15-16,18H2,1-2H3,(H,28,30)
• InChIKey: QSCIQAVWDMYIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(4-fluorophenyl)butanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[4-(4-fluorophenyl)butanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-{1-[4-(4-fluorophenyl)butanoyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.857529
• LogD (pH = 7.4): 4.8575296
• Log P: 4.8575296
• Molar Refractivity: 125.6623 cm^3
• Polarizability: 47.634388 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -6.6
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8