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

• ChemBase ID: 337411
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: n1n(ccc1)CCCNCc1cc(OCC(CN2CCCCCC2)O)ccc1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCCn1cccn1
• InChI: InChI=1S/C22H34N4O2/c27-21(18-25-12-3-1-2-4-13-25)19-28-22-9-5-8-20(16-22)17-23-10-6-14-26-15-7-11-24-26/h5,7-9,11,15-16,21,23,27H,1-4,6,10,12-14,17-19H2
• InChIKey: AKQALFOBWASOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.159762
• LogD (pH = 7.4): -1.7138666
• Log P: 2.3467085
• Molar Refractivity: 124.3516 cm^3
• Polarizability: 44.210457 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.06
• LOG S: -3.17
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11