1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase ID: 354295
• Molecular Formular: C21H33N3S2
• Molecular Mass: 391.63682
• Monoisotopic Mass: 391.21159007
• SMILES: N1(CC(N2CCN(c3c(C)cccc3)CC2)CCC1)C1CSCCSC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C21H33N3S2/c1-18-5-2-3-7-21(18)23-11-9-22(10-12-23)19-6-4-8-24(15-19)20-16-25-13-14-26-17-20/h2-3,5,7,19-20H,4,6,8-17H2,1H3
• InChIKey: LWAOAGBIVNDVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• Synonyms: 1-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43000945
• LogD (pH = 7.4): 1.8044258
• Log P: 3.8796492
• Molar Refractivity: 119.1676 cm^3
• Polarizability: 46.03327 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.78
• LOG S: -3.93
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3