1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 765323
• Molecular Formular: C19H34N4O2S
• Molecular Mass: 382.56386
• Monoisotopic Mass: 382.24024735
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CSC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CSCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H34N4O2S/c1-20-10-12-22(13-11-20)19(25)16-4-3-7-23(14-16)17-5-8-21(9-6-17)18(24)15-26-2/h16-17H,3-15H2,1-2H3
• InChIKey: OUVBFUUHKKJYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• Synonyms: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-[(methylthio)acetyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 0.91
• LOG S: -2.77

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.0533767
• LogD (pH = 7.4): -2.4413123
• Log P: -0.22600824
• Molar Refractivity: 108.0842 cm^3
• Polarizability: 42.07528 Å^3
• Polar Surface Area: 47.1 Å^2