{3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl}methanol

• ChemBase ID: 823042
• Molecular Formular: C18H26ClNOS2
• Molecular Mass: 371.98814
• Monoisotopic Mass: 371.11443414
• SMILES: N1(CC(Cc2cc(Cl)ccc2)(CO)CCC1)C1CSCCSC1
• Canonical SMILES: OCC1(CCCN(C1)C1CSCCSC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H26ClNOS2/c19-16-4-1-3-15(9-16)10-18(14-21)5-2-6-20(13-18)17-11-22-7-8-23-12-17/h1,3-4,9,17,21H,2,5-8,10-14H2
• InChIKey: QQAKFDGHUFXYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl}methanol
• Synonyms: [3-(3-chlorobenzyl)-1-(1,4-dithiepan-6-yl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37419862
• LogD (pH = 7.4): 1.8976883
• Log P: 3.6387649
• Molar Refractivity: 104.6347 cm^3
• Polarizability: 41.022404 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.52
• LOG S: -4.15
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4