1-(azepan-1-yl)-3-[3-({[3-(morpholin-4-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 552478
• Molecular Formular: C23H39N3O3
• Molecular Mass: 405.57406
• Monoisotopic Mass: 405.29914212
• SMILES: N1(CC(COc2cc(CNCCCN3CCOCC3)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCCN1CCOCC1
• InChI: InChI=1S/C23H39N3O3/c27-22(19-26-10-3-1-2-4-11-26)20-29-23-8-5-7-21(17-23)18-24-9-6-12-25-13-15-28-16-14-25/h5,7-8,17,22,24,27H,1-4,6,9-16,18-20H2
• InChIKey: FKAPUPHXMLVRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({[3-(morpholin-4-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[3-(morpholin-4-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079258
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.2864575
• LogD (pH = 7.4): -2.242276
• Log P: 1.9172716
• Molar Refractivity: 118.4528 cm^3
• Polarizability: 46.7451 Å^3
• Polar Surface Area: 57.2 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: 3.05
• LOG S: -1.29
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 11