2-fluoro-N-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 596780
• Molecular Formular: C26H29FN4O
• Molecular Mass: 432.5330632
• Monoisotopic Mass: 432.23253979
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(CC2)NCCCc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCCCc1cccnc1
• InChI: InChI=1S/C26H29FN4O/c27-25-8-2-1-7-24(25)26(32)30-22-9-11-23(12-10-22)31-17-13-21(14-18-31)29-16-4-6-20-5-3-15-28-19-20/h1-3,5,7-12,15,19,21,29H,4,6,13-14,16-18H2,(H,30,32)
• InChIKey: AMQCCAHZNYHIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 2-fluoro-N-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• Synonyms: 2-fluoro-N-[4-(4-{[3-(3-pyridinyl)propyl]amino}-1-piperidinyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71402466
• LogD (pH = 7.4): 1.499233
• Log P: 4.199665
• Molar Refractivity: 128.2046 cm^3
• Polarizability: 47.874523 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -6.04
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8