N-(3-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]piperidin-1-yl}phenyl)pyridine-3-carboxamide

• ChemBase ID: 388080
• Molecular Formular: C29H35N5O2
• Molecular Mass: 485.6205
• Monoisotopic Mass: 485.27907539
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(N3CCN(c4c(OCC)cccc4)CC3)CC2)ccc1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C1CCN(CC1)c1cccc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C29H35N5O2/c1-2-36-28-11-4-3-10-27(28)34-19-17-33(18-20-34)25-12-15-32(16-13-25)26-9-5-8-24(21-26)31-29(35)23-7-6-14-30-22-23/h3-11,14,21-22,25H,2,12-13,15-20H2,1H3,(H,31,35)
• InChIKey: RRPUTGLIVJKACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]piperidin-1-yl}phenyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(3-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]piperidin-1-yl}phenyl)pyridine-3-carboxamide
• Synonyms: N-(3-{4-[4-(2-ethoxyphenyl)-1-piperazinyl]-1-piperidinyl}phenyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.693333
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.275862
• LogD (pH = 7.4): 3.0554845
• Log P: 3.9196846
• Molar Refractivity: 147.0747 cm^3
• Polarizability: 54.92348 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.75
• LOG S: -6.52
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5