methyl 1-({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperidine-4-carboxylate

• ChemBase ID: 393261
• Molecular Formular: C22H34N2O5S
• Molecular Mass: 438.58076
• Monoisotopic Mass: 438.2188432
• SMILES: C(=O)(C1CCN(Cc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN1CCSCC1)O
• InChI: InChI=1S/C22H34N2O5S/c1-27-21-13-17(14-23-7-5-18(6-8-23)22(26)28-2)3-4-20(21)29-16-19(25)15-24-9-11-30-12-10-24/h3-4,13,18-19,25H,5-12,14-16H2,1-2H3
• InChIKey: SVBRCWDIBUBLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperidine-4-carboxylate
• Synonyms: methyl 1-{4-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]-3-methoxybenzyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078799
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6895924
• LogD (pH = 7.4): 0.68398947
• Log P: 1.5677731
• Molar Refractivity: 120.0198 cm^3
• Polarizability: 47.19793 Å^3
• Polar Surface Area: 71.47 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: 1.68
• LOG S: -2.66
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 8