1-phenyl-4-[(4-{[1-(pyridine-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine

• ChemBase ID: 513125
• Molecular Formular: C29H34N4O2
• Molecular Mass: 470.60586
• Monoisotopic Mass: 470.26817635
• SMILES: N1(C(=O)c2cnccc2)CC(COc2ccc(CN3CCN(CC3)c3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H34N4O2/c34-29(26-7-4-14-30-20-26)33-15-5-6-25(22-33)23-35-28-12-10-24(11-13-28)21-31-16-18-32(19-17-31)27-8-2-1-3-9-27/h1-4,7-14,20,25H,5-6,15-19,21-23H2
• InChIKey: SPKHLDUUJDTJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-[(4-{[1-(pyridine-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• IUPAC Traditional name: 1-phenyl-4-[(4-{[1-(pyridine-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• Synonyms: 1-phenyl-4-(4-{[1-(3-pyridinylcarbonyl)-3-piperidinyl]methoxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6197764
• LogD (pH = 7.4): 3.352054
• Log P: 3.887571
• Molar Refractivity: 140.5676 cm^3
• Polarizability: 53.602715 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.22
• LOG S: -4.97
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7