[(4-{[1-(3-chlorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase ID: 468117
• Molecular Formular: C30H30ClN3O2
• Molecular Mass: 500.0311
• Monoisotopic Mass: 499.2026549
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C30H30ClN3O2/c1-33(21-23-9-12-29-24(18-23)5-3-15-32-29)20-22-7-10-27(11-8-22)36-28-13-16-34(17-14-28)30(35)25-4-2-6-26(31)19-25/h2-12,15,18-19,28H,13-14,16-17,20-21H2,1H3
• InChIKey: FSDDWSLLRYXCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-{[1-(3-chlorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC Traditional name: [(4-{[1-(3-chlorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• Synonyms: (4-{[1-(3-chlorobenzoyl)-4-piperidinyl]oxy}benzyl)methyl(6-quinolinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3592896
• LogD (pH = 7.4): 4.0943184
• Log P: 5.351019
• Molar Refractivity: 144.7954 cm^3
• Polarizability: 57.050888 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.42
• LOG S: -6.19
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7