N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)pyridine-3-carboxamide

• ChemBase ID: 337953
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: C(=O)(c1cnccc1)NCC(Oc1ccc(CN2CCC(CC2)c2ccccc2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C27H31N3O2/c1-21(18-29-27(31)25-8-5-15-28-19-25)32-26-11-9-22(10-12-26)20-30-16-13-24(14-17-30)23-6-3-2-4-7-23/h2-12,15,19,21,24H,13-14,16-18,20H2,1H3,(H,29,31)
• InChIKey: FKPUZFSDCPVJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)pyridine-3-carboxamide
• Synonyms: N-(2-{4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}propyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9024755
• LogD (pH = 7.4): 2.505862
• Log P: 4.1031003
• Molar Refractivity: 128.1755 cm^3
• Polarizability: 49.437473 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.84
• LOG S: -5.69
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8