1-[benzyl(methyl)amino]-3-(4-{[(naphthalen-1-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 677028
• Molecular Formular: C29H32N2O2
• Molecular Mass: 440.57658
• Monoisotopic Mass: 440.24637827
• SMILES: c12c(CNCc3ccc(OCC(CN(Cc4ccccc4)C)O)cc3)cccc1cccc2
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCc1cccc2c1cccc2
• InChI: InChI=1S/C29H32N2O2/c1-31(20-24-8-3-2-4-9-24)21-27(32)22-33-28-16-14-23(15-17-28)18-30-19-26-12-7-11-25-10-5-6-13-29(25)26/h2-17,27,30,32H,18-22H2,1H3
• InChIKey: BXRIFQNGYZVUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-(4-{[(naphthalen-1-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-(4-{[(naphthalen-1-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-(4-{[(1-naphthylmethyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8539724
• LogD (pH = 7.4): 2.1377878
• Log P: 5.200656
• Molar Refractivity: 135.4262 cm^3
• Polarizability: 54.400032 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.89
• LOG S: -4.45
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 11