2-(phenoxymethyl)-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 644302
• Molecular Formular: C29H27N5O2
• Molecular Mass: 477.55698
• Monoisotopic Mass: 477.21647513
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(n2c(nc3c2cccc3)COc2ccccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1CCC(CC1)n1c(COc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C29H27N5O2/c35-29(26-19-25(31-32-26)21-9-3-1-4-10-21)33-17-15-22(16-18-33)34-27-14-8-7-13-24(27)30-28(34)20-36-23-11-5-2-6-12-23/h1-14,19,22H,15-18,20H2,(H,31,32)
• InChIKey: UEVFLTGWWFZKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(phenoxymethyl)-1-[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• Synonyms: 2-(phenoxymethyl)-1-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.376978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.442674
• LogD (pH = 7.4): 4.483234
• Log P: 4.488284
• Molar Refractivity: 138.9899 cm^3
• Polarizability: 55.47456 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.57
• LOG S: -7.97
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6