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

• ChemBase ID: 643366
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN1CC=C(CC1)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN1CCC(=CC1)C
• InChI: InChI=1S/C21H32N2O4/c1-17-6-8-22(9-7-17)14-18-4-3-5-20(25-2)21(18)27-16-19(24)15-23-10-12-26-13-11-23/h3-6,19,24H,7-16H2,1-2H3
• InChIKey: MVNYEDJLSUXEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078599
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6234581
• LogD (pH = 7.4): 1.0880162
• Log P: 1.6568224
• Molar Refractivity: 107.9698 cm^3
• Polarizability: 41.967083 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.19
• LOG S: -2.81
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 8