N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}cyclohexanecarboxamide

• ChemBase ID: 360792
• Molecular Formular: C21H32N2O2S
• Molecular Mass: 376.55598
• Monoisotopic Mass: 376.21844927
• SMILES: C(=O)(NCC(Oc1cc(CN2CCSCC2)ccc1)C)C1CCCCC1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCSCC1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C21H32N2O2S/c1-17(15-22-21(24)19-7-3-2-4-8-19)25-20-9-5-6-18(14-20)16-23-10-12-26-13-11-23/h5-6,9,14,17,19H,2-4,7-8,10-13,15-16H2,1H3,(H,22,24)
• InChIKey: KQLRHLKWPDZVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}cyclohexanecarboxamide
• Synonyms: N-{2-[3-(4-thiomorpholinylmethyl)phenoxy]propyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.649614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3685492
• LogD (pH = 7.4): 3.1049347
• Log P: 3.6700702
• Molar Refractivity: 109.4386 cm^3
• Polarizability: 42.966606 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.97
• LOG S: -4.33
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7