1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 492258
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1)Cn1nccc1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1cccn1
• InChI: InChI=1S/C28H31N5O2/c1-31(20-23-7-3-10-27-26(23)9-4-13-29-27)19-22-6-2-8-25(18-22)35-24-11-16-32(17-12-24)28(34)21-33-15-5-14-30-33/h2-10,13-15,18,24H,11-12,16-17,19-21H2,1H3
• InChIKey: CREZHNIQSCTLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(pyrazol-1-yl)ethanone
• Synonyms: N-methyl-1-(3-{[1-(1H-pyrazol-1-ylacetyl)-4-piperidinyl]oxy}phenyl)-N-(5-quinolinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.15492046
• LogD (pH = 7.4): 1.4828963
• Log P: 2.9952345
• Molar Refractivity: 147.7224 cm^3
• Polarizability: 54.054787 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.68
• LOG S: -3.85
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 8