1-{1-[(5-cyclohexylthiophen-2-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine

• ChemBase ID: 854519
• Molecular Formular: C20H33N3S
• Molecular Mass: 347.56112
• Monoisotopic Mass: 347.23951907
• SMILES: s1c(ccc1CN1CC(N2CCN(CC2)C)CC1)C1CCCCC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C20H33N3S/c1-21-11-13-23(14-12-21)18-9-10-22(15-18)16-19-7-8-20(24-19)17-5-3-2-4-6-17/h7-8,17-18H,2-6,9-16H2,1H3
• InChIKey: OMNUJLIHFVINGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-cyclohexylthiophen-2-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• IUPAC Traditional name: 1-{1-[(5-cyclohexylthiophen-2-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• Synonyms: 1-{1-[(5-cyclohexyl-2-thienyl)methyl]pyrrolidin-3-yl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5442272
• LogD (pH = 7.4): 1.6085185
• Log P: 3.8889186
• Molar Refractivity: 104.1791 cm^3
• Polarizability: 40.768005 Å^3
• Polar Surface Area: 9.72 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: 2.57
• LOG S: -2.92
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4