1-{3-[(cycloheptylamino)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 566090
• Molecular Formular: C23H39N3O2
• Molecular Mass: 389.57466
• Monoisotopic Mass: 389.3042275
• SMILES: N1(CC(COc2cc(CNC3CCCCCC3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNC1CCCCCC1)O
• InChI: InChI=1S/C23H39N3O2/c1-2-25-12-14-26(15-13-25)18-22(27)19-28-23-11-7-8-20(16-23)17-24-21-9-5-3-4-6-10-21/h7-8,11,16,21-22,24,27H,2-6,9-10,12-15,17-19H2,1H3
• InChIKey: DOHDNOJEBZQTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(cycloheptylamino)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{3-[(cycloheptylamino)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-{3-[(cycloheptylamino)methyl]phenoxy}-3-(4-ethyl-1-piperazinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7574732
• LogD (pH = 7.4): -0.30793875
• Log P: 3.2099998
• Molar Refractivity: 116.1647 cm^3
• Polarizability: 46.067387 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.92
• LOG S: -1.96
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 8