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

• ChemBase ID: 406127
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: n1c(cco1)CN(Cc1c(OCC(CN2CCCCC2)O)cccc1)C
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN(Cc1nocc1)C
• InChI: InChI=1S/C20H29N3O3/c1-22(14-18-9-12-26-21-18)13-17-7-3-4-8-20(17)25-16-19(24)15-23-10-5-2-6-11-23/h3-4,7-9,12,19,24H,2,5-6,10-11,13-16H2,1H3
• InChIKey: VMCKPOSJALNTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6401669
• LogD (pH = 7.4): 0.7310317
• Log P: 2.1661375
• Molar Refractivity: 102.7199 cm^3
• Polarizability: 39.775272 Å^3
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.58
• LOG S: -3.02
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 9