N-[(2-fluorophenyl)methyl]-4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 450712
• Molecular Formular: C27H31FN4O2
• Molecular Mass: 462.5590432
• Monoisotopic Mass: 462.24310447
• SMILES: N1(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CCC(CC1)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCCOc1cccnc1)NCc1ccccc1F
• InChI: InChI=1S/C27H31FN4O2/c28-26-7-2-1-5-22(26)19-31-27(33)21-8-10-24(11-9-21)32-16-12-23(13-17-32)30-15-4-18-34-25-6-3-14-29-20-25/h1-3,5-11,14,20,23,30H,4,12-13,15-19H2,(H,31,33)
• InChIKey: QMEJRWJUQNNJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-(2-fluorobenzyl)-4-(4-{[3-(3-pyridinyloxy)propyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14297383
• LogD (pH = 7.4): 0.519207
• Log P: 3.1528761
• Molar Refractivity: 132.7078 cm^3
• Polarizability: 50.285873 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.14
• LOG S: -6.12
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 10