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

• ChemBase ID: 313333
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: N(CC(COc1ccc(cc1)CNCCc1cnccc1)O)(Cc1ccccc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCCc1cccnc1
• InChI: InChI=1S/C25H31N3O2/c1-28(18-23-6-3-2-4-7-23)19-24(29)20-30-25-11-9-22(10-12-25)17-27-15-13-21-8-5-14-26-16-21/h2-12,14,16,24,27,29H,13,15,17-20H2,1H3
• InChIKey: ZLRZPRDLYRWJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8297083
• LogD (pH = 7.4): -0.076520294
• Log P: 3.282168
• Molar Refractivity: 121.5741 cm^3
• Polarizability: 47.651886 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.16
• LOG S: -3.2
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 12