1-(azepan-1-yl)-3-[3-({[5-(morpholin-4-yl)pentyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 522568
• Molecular Formular: C25H43N3O3
• Molecular Mass: 433.62722
• Monoisotopic Mass: 433.33044225
• SMILES: N1(CC(COc2cc(CNCCCCCN3CCOCC3)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCCCCN1CCOCC1
• InChI: InChI=1S/C25H43N3O3/c29-24(21-28-13-5-1-2-6-14-28)22-31-25-10-8-9-23(19-25)20-26-11-4-3-7-12-27-15-17-30-18-16-27/h8-10,19,24,26,29H,1-7,11-18,20-22H2
• InChIKey: HTLXXFAZTPEGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({[5-(morpholin-4-yl)pentyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[5-(morpholin-4-yl)pentyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({[5-(4-morpholinyl)pentyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079261
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.8451476
• LogD (pH = 7.4): -1.8026896
• Log P: 2.8792028
• Molar Refractivity: 127.6984 cm^3
• Polarizability: 50.4322 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.52
• LOG S: -2.05
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 13