N-[4-(4-{[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase ID: 359623
• Molecular Formular: C28H33FN6O
• Molecular Mass: 488.5996232
• Monoisotopic Mass: 488.26998793
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(NCC(N3CCCC3)c3ccc(cc3)F)CC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C28H33FN6O/c29-22-5-3-21(4-6-22)27(35-15-1-2-16-35)20-32-23-11-17-34(18-12-23)25-9-7-24(8-10-25)33-28(36)26-19-30-13-14-31-26/h3-10,13-14,19,23,27,32H,1-2,11-12,15-18,20H2,(H,33,36)
• InChIKey: PDHYIIYHYPAYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[4-(4-{[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• Synonyms: N-[4-(4-{[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1582365
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.72365373
• LogD (pH = 7.4): 0.8376713
• Log P: 3.1188223
• Molar Refractivity: 141.55 cm^3
• Polarizability: 53.38531 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.77
• LOG S: -4.56
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 8