1-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 395795
• Molecular Formular: C30H38N4O2
• Molecular Mass: 486.64832
• Monoisotopic Mass: 486.29947648
• SMILES: C(=O)(N1CC(COc2cc(CN3CCC(Cc4ccccc4)CC3)ccc2)CCC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)COc1cccc(c1)CN1CCC(CC1)Cc1ccccc1)Cn1cccn1
• InChI: InChI=1S/C30H38N4O2/c35-30(23-34-16-6-14-31-34)33-15-5-10-28(22-33)24-36-29-11-4-9-27(20-29)21-32-17-12-26(13-18-32)19-25-7-2-1-3-8-25/h1-4,6-9,11,14,16,20,26,28H,5,10,12-13,15,17-19,21-24H2
• InChIKey: JGAPXUJWASEZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-2-(pyrazol-1-yl)ethanone
• Synonyms: 3-({3-[(4-benzyl-1-piperidinyl)methyl]phenoxy}methyl)-1-(1H-pyrazol-1-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.17813
• LogD (pH = 7.4): 2.8116126
• Log P: 4.331022
• Molar Refractivity: 155.2943 cm^3
• Polarizability: 55.83517 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.16
• LOG S: -5.68
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 9