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

• ChemBase ID: 549281
• Molecular Formular: C21H29N3O2S
• Molecular Mass: 387.53886
• Monoisotopic Mass: 387.19804818
• SMILES: N1(CC(COc2c(CNCCc3ccncc3)cccc2)O)CCSCC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCc1ccncc1
• InChI: InChI=1S/C21H29N3O2S/c25-20(16-24-11-13-27-14-12-24)17-26-21-4-2-1-3-19(21)15-23-10-7-18-5-8-22-9-6-18/h1-6,8-9,20,23,25H,7,10-17H2
• InChIKey: HPVIFOUVMJRUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6841724
• LogD (pH = 7.4): -0.38717732
• Log P: 1.9188536
• Molar Refractivity: 112.3216 cm^3
• Polarizability: 44.04538 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -2.74
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10