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

• ChemBase ID: 570180
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: N(CC(COc1ccc(cc1)CNCc1cnccc1)O)(Cc1ccccc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCc1cccnc1
• InChI: InChI=1S/C24H29N3O2/c1-27(17-21-6-3-2-4-7-21)18-23(28)19-29-24-11-9-20(10-12-24)14-26-16-22-8-5-13-25-15-22/h2-13,15,23,26,28H,14,16-19H2,1H3
• InChIKey: XDEBFMTYUAKLPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.78892
• LogD (pH = 7.4): 0.59698385
• Log P: 2.9935067
• Molar Refractivity: 116.8191 cm^3
• Polarizability: 45.882263 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.22
• LOG S: -2.85
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 11