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

• ChemBase ID: 572415
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: N1(Cc2c(OCC(CN3CCSCC3)O)cccc2)CCN(CC1)C
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C19H31N3O2S/c1-20-6-8-21(9-7-20)14-17-4-2-3-5-19(17)24-16-18(23)15-22-10-12-25-13-11-22/h2-5,18,23H,6-16H2,1H3
• InChIKey: KEGYMSIVRCGZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}-3-thiomorpholin-4-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5182393
• LogD (pH = 7.4): -0.01260223
• Log P: 1.3535593
• Molar Refractivity: 106.4557 cm^3
• Polarizability: 41.748737 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -1.82
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7