4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]thiomorpholine

• ChemBase ID: 844733
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C15H22N2O2S/c18-15(17-6-9-20-10-7-17)13-3-1-5-16(11-13)12-14-4-2-8-19-14/h2,4,8,13H,1,3,5-7,9-12H2
• InChIKey: MTCFMMAITSIQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]thiomorpholine
• IUPAC Traditional name: 4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]thiomorpholine
• Synonyms: 4-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7185799
• LogD (pH = 7.4): 0.021152295
• Log P: 1.2054756
• Molar Refractivity: 82.1952 cm^3
• Polarizability: 31.79046 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.35
• LOG S: -2.5
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3