2-(2-fluorophenyl)-N-[(1S,2R)-2-{[1-(4-methylphenyl)piperidin-4-yl]amino}cyclobutyl]acetamide

• ChemBase ID: 375140
• Molecular Formular: C24H30FN3O
• Molecular Mass: 395.5129032
• Monoisotopic Mass: 395.23729082
• SMILES: N1(c2ccc(cc2)C)CCC(N[C@H]2[C@@H](NC(=O)Cc3c(F)cccc3)CC2)CC1
• Canonical SMILES: O=C(Cc1ccccc1F)N[C@H]1CC[C@H]1NC1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H30FN3O/c1-17-6-8-20(9-7-17)28-14-12-19(13-15-28)26-22-10-11-23(22)27-24(29)16-18-4-2-3-5-21(18)25/h2-9,19,22-23,26H,10-16H2,1H3,(H,27,29)/t22-,23+/m1/s1
• InChIKey: ZWECCIGIWNICKK-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-N-[(1S,2R)-2-{[1-(4-methylphenyl)piperidin-4-yl]amino}cyclobutyl]acetamide
• IUPAC Traditional name: 2-(2-fluorophenyl)-N-[(1S,2R)-2-{[1-(4-methylphenyl)piperidin-4-yl]amino}cyclobutyl]acetamide
• Synonyms: 2-(2-fluorophenyl)-N-((1S*,2R*)-2-{[1-(4-methylphenyl)-4-piperidinyl]amino}cyclobutyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.672119
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5444112
• LogD (pH = 7.4): 1.6137372
• Log P: 3.7627053
• Molar Refractivity: 114.8975 cm^3
• Polarizability: 44.00828 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.73
• LOG S: -4.42
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6