1-[cyclohexyl(methyl)amino]-3-[3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 453409
• Molecular Formular: C25H37N3O3
• Molecular Mass: 427.57958
• Monoisotopic Mass: 427.28349206
• SMILES: N(CC(COc1cc(CNCCCOc2cnccc2)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCCCOc1cccnc1
• InChI: InChI=1S/C25H37N3O3/c1-28(22-9-3-2-4-10-22)19-23(29)20-31-24-11-5-8-21(16-24)17-26-14-7-15-30-25-12-6-13-27-18-25/h5-6,8,11-13,16,18,22-23,26,29H,2-4,7,9-10,14-15,17,19-20H2,1H3
• InChIKey: PMQIVVUKUHJRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-[3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-[3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-[3-({[3-(3-pyridinyloxy)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0796175
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6027482
• LogD (pH = 7.4): -1.2319679
• Log P: 3.0478404
• Molar Refractivity: 124.0257 cm^3
• Polarizability: 49.106956 Å^3
• Polar Surface Area: 66.85 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: 4.09
• LOG S: -3.36
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 13