1-(azocan-1-yl)-3-[2-methoxy-4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 573472
• Molecular Formular: C26H39N3O3
• Molecular Mass: 441.60616
• Monoisotopic Mass: 441.29914212
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2ncccc2C)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(CNCCc2ncccc2C)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C26H39N3O3/c1-21-9-8-13-28-24(21)12-14-27-18-22-10-11-25(26(17-22)31-2)32-20-23(30)19-29-15-6-4-3-5-7-16-29/h8-11,13,17,23,27,30H,3-7,12,14-16,18-20H2,1-2H3
• InChIKey: BFKCHOULMUVMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[2-methoxy-4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[2-methoxy-4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[2-methoxy-4-({[2-(3-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07912
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.849788
• LogD (pH = 7.4): -0.2303448
• Log P: 3.682772
• Molar Refractivity: 129.2321 cm^3
• Polarizability: 50.794094 Å^3
• Polar Surface Area: 66.85 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: 3.81
• LOG S: -3.75
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10