1-[(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine

• ChemBase ID: 486418
• Molecular Formular: C30H38N4O2
• Molecular Mass: 486.64832
• Monoisotopic Mass: 486.29947648
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(COc2ccc(CN3CCC(CC3)c3ccccc3)cc2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C30H38N4O2/c1-23-19-29(32(2)31-23)30(35)34-16-6-7-25(21-34)22-36-28-12-10-24(11-13-28)20-33-17-14-27(15-18-33)26-8-4-3-5-9-26/h3-5,8-13,19,25,27H,6-7,14-18,20-22H2,1-2H3
• InChIKey: BFYOXINQNCLZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine
• IUPAC Traditional name: 1-[(4-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine
• Synonyms: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-({4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}methyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9201638
• LogD (pH = 7.4): 2.517174
• Log P: 4.117424
• Molar Refractivity: 156.3339 cm^3
• Polarizability: 55.45878 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.43
• LOG S: -7.08
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7