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

• ChemBase ID: 699432
• Molecular Formular: C31H31ClN2O2
• Molecular Mass: 499.04304
• Monoisotopic Mass: 498.20740592
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3c4c(ccc3)cccc4)C)ccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C31H31ClN2O2/c1-33(22-26-11-5-9-24-8-2-3-14-30(24)26)21-23-7-4-13-29(19-23)36-28-15-17-34(18-16-28)31(35)25-10-6-12-27(32)20-25/h2-14,19-20,28H,15-18,21-22H2,1H3
• InChIKey: BFQBTAULHVSBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0057817
• LogD (pH = 7.4): 4.620136
• Log P: 6.182841
• Molar Refractivity: 147.3243 cm^3
• Polarizability: 57.962765 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.71
• LOG S: -6.67
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7