1-[2-methoxy-5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 323918
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: c1(onc(c1)C)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C22H33N3O4/c1-17-11-20(29-23-17)15-24(2)13-18-7-8-21(27-3)22(12-18)28-16-19(26)14-25-9-5-4-6-10-25/h7-8,11-12,19,26H,4-6,9-10,13-16H2,1-3H3
• InChIKey: MVOCCBUZTHPTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-methoxy-5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[2-methoxy-5-({methyl[(3-methylisoxazol-5-yl)methyl]amino}methyl)phenoxy]-3-piperidin-1-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078933
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7729537
• LogD (pH = 7.4): 0.43126798
• Log P: 1.9783655
• Molar Refractivity: 114.1743 cm^3
• Polarizability: 44.060673 Å^3
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.86
• LOG S: -3.58
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 10