4-[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase ID: 403486
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H26N2O2S/c1-14-3-4-18-17(13-14)15(2)19(24-18)20(23)22-7-5-16(6-8-22)21-9-11-25-12-10-21/h3-4,13,16H,5-12H2,1-2H3
• InChIKey: PGPMIQDZYNLEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC Traditional name: 4-[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]thiomorpholine
• Synonyms: 4-{1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.11981906
• LogD (pH = 7.4): 1.6293725
• Log P: 2.7651703
• Molar Refractivity: 104.542 cm^3
• Polarizability: 40.784534 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.11
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2