1-(4-methylpiperazin-1-yl)-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)propan-1-one

• ChemBase ID: 340194
• Molecular Formular: C20H31N3O3S
• Molecular Mass: 393.54344
• Monoisotopic Mass: 393.20861287
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(CC3)C)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O3S/c1-21-10-12-22(13-11-21)19(24)8-5-16-4-3-9-23(14-16)20(25)18-7-6-17(26-18)15-27-2/h6-7,16H,3-5,8-15H2,1-2H3
• InChIKey: XNTVTYXQGNIOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazin-1-yl)-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)propan-1-one
• IUPAC Traditional name: 1-(4-methylpiperazin-1-yl)-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)propan-1-one
• Synonyms: 1-methyl-4-[3-(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.32663447
• LogD (pH = 7.4): 1.0755506
• Log P: 1.238371
• Molar Refractivity: 109.9944 cm^3
• Polarizability: 42.010376 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -1.68
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 5