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

• ChemBase ID: 684435
• Molecular Formular: C21H33N3O4S
• Molecular Mass: 423.56942
• Monoisotopic Mass: 423.21917755
• SMILES: C(=O)(C1CCN(Cc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)CC1)N
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C21H33N3O4S/c1-27-20-12-16(13-23-6-4-17(5-7-23)21(22)26)2-3-19(20)28-15-18(25)14-24-8-10-29-11-9-24/h2-3,12,17-18,25H,4-11,13-15H2,1H3,(H2,22,26)
• InChIKey: LWHZROUNBNIXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072738
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.253378
• LogD (pH = 7.4): -0.76657
• Log P: 0.6149364
• Molar Refractivity: 117.0729 cm^3
• Polarizability: 45.796444 Å^3
• Polar Surface Area: 88.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.39
• LOG S: -0.82
• Polar Surface Area: 88.26 Å^2
• Rotatable Bonds: 8