1-(azocan-1-yl)-3-[2-methoxy-5-({[3-(1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 471056
• Molecular Formular: C24H38N4O3
• Molecular Mass: 430.58352
• Monoisotopic Mass: 430.2943911
• SMILES: n1n(ccc1)CCCNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCCn1cccn1
• InChI: InChI=1S/C24H38N4O3/c1-30-23-10-9-21(18-25-11-7-15-28-16-8-12-26-28)17-24(23)31-20-22(29)19-27-13-5-3-2-4-6-14-27/h8-10,12,16-17,22,25,29H,2-7,11,13-15,18-20H2,1H3
• InChIKey: ZQSJUXNARQDVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[2-methoxy-5-({[3-(1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[2-methoxy-5-({[3-(pyrazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[2-methoxy-5-({[3-(1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079121
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.898372
• LogD (pH = 7.4): -1.4642292
• Log P: 2.6336057
• Molar Refractivity: 135.4158 cm^3
• Polarizability: 48.56763 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.36
• LOG S: -3.28
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 11