1-(4-methylpiperazin-1-yl)-3-[1-(thian-4-yl)piperidin-3-yl]propan-1-one

• ChemBase ID: 629742
• Molecular Formular: C18H33N3OS
• Molecular Mass: 339.53912
• Monoisotopic Mass: 339.23443369
• SMILES: N1(CC(CCC(=O)N2CCN(CC2)C)CCC1)C1CCSCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C18H33N3OS/c1-19-9-11-20(12-10-19)18(22)5-4-16-3-2-8-21(15-16)17-6-13-23-14-7-17/h16-17H,2-15H2,1H3
• InChIKey: BNHPCSLCFTZJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazin-1-yl)-3-[1-(thian-4-yl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(4-methylpiperazin-1-yl)-3-[1-(thian-4-yl)piperidin-3-yl]propan-1-one
• Synonyms: 1-methyl-4-{3-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.7065637
• LogD (pH = 7.4): -1.3629601
• Log P: 1.3145933
• Molar Refractivity: 99.5879 cm^3
• Polarizability: 39.02 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.38
• LOG S: -1.17
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4