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

• ChemBase ID: 375864
• Molecular Formular: C25H37N3O3
• Molecular Mass: 427.57958
• Monoisotopic Mass: 427.28349206
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2cnccc2)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(CNCCc2cccnc2)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C25H37N3O3/c1-30-25-16-22(18-27-13-11-21-8-7-12-26-17-21)9-10-24(25)31-20-23(29)19-28-14-5-3-2-4-6-15-28/h7-10,12,16-17,23,27,29H,2-6,11,13-15,18-20H2,1H3
• InChIKey: MXNXRLUQZBZGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.36
• LOG S: -3.19
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -3.38956
• LogD (pH = 7.4): -0.9015081
• Log P: 3.139527
• Molar Refractivity: 124.7687 cm^3
• Polarizability: 49.02769 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 14.079123
• H Acceptors: 6
• H Donor: 2