1-(azepan-1-yl)-3-{2-methoxy-4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase ID: 719445
• Molecular Formular: C23H36N2O3
• Molecular Mass: 388.54354
• Monoisotopic Mass: 388.27259302
• SMILES: N1(Cc2cc(c(OCC(CN3CCCCCC3)O)cc2)OC)CC=C(CC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCC1)O)CN1CCC(=CC1)C
• InChI: InChI=1S/C23H36N2O3/c1-19-9-13-25(14-10-19)16-20-7-8-22(23(15-20)27-2)28-18-21(26)17-24-11-5-3-4-6-12-24/h7-9,15,21,26H,3-6,10-14,16-18H2,1-2H3
• InChIKey: KWSTVXHDZXRLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-{2-methoxy-4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-{2-methoxy-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propan-2-ol
• Synonyms: 1-azepan-1-yl-3-{2-methoxy-4-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenoxy}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5645838
• LogD (pH = 7.4): 0.6967664
• Log P: 3.1702576
• Molar Refractivity: 115.6383 cm^3
• Polarizability: 44.965015 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.41
• LOG S: -4.79
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8