methyl(quinolin-6-ylmethyl){[4-({1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine

• ChemBase ID: 485123
• Molecular Formular: C31H30F3N3O2
• Molecular Mass: 533.5840096
• Monoisotopic Mass: 533.22901188
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C31H30F3N3O2/c1-36(21-23-6-13-29-25(19-23)3-2-16-35-29)20-22-4-11-27(12-5-22)39-28-14-17-37(18-15-28)30(38)24-7-9-26(10-8-24)31(32,33)34/h2-13,16,19,28H,14-15,17-18,20-21H2,1H3
• InChIKey: MWABQJGXMAULNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(quinolin-6-ylmethyl){[4-({1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• IUPAC Traditional name: methyl(quinolin-6-ylmethyl){[4-({1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• Synonyms: N-methyl-1-(6-quinolinyl)-N-[4-({1-[4-(trifluoromethyl)benzoyl]-4-piperidinyl}oxy)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6330934
• LogD (pH = 7.4): 4.368122
• Log P: 5.6248226
• Molar Refractivity: 145.9643 cm^3
• Polarizability: 56.055298 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.65
• LOG S: -6.96
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7