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

• ChemBase ID: 455466
• Molecular Formular: C25H37N3O2
• Molecular Mass: 411.58018
• Monoisotopic Mass: 411.28857744
• SMILES: N(CC(COc1cc(CNCCCc2cnccc2)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCCCc1cccnc1
• InChI: InChI=1S/C25H37N3O2/c1-28(23-11-3-2-4-12-23)19-24(29)20-30-25-13-5-8-22(16-25)18-27-15-7-10-21-9-6-14-26-17-21/h5-6,8-9,13-14,16-17,23-24,27,29H,2-4,7,10-12,15,18-20H2,1H3
• InChIKey: JSOPTIJBWGQCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0834646
• LogD (pH = 7.4): -0.8304464
• Log P: 3.801534
• Molar Refractivity: 122.5767 cm^3
• Polarizability: 48.367737 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.71
• LOG S: -3.75
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 12