1-(1,4-dithiepan-6-yl)-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 457957
• Molecular Formular: C20H29NO2S2
• Molecular Mass: 379.57976
• Monoisotopic Mass: 379.16397117
• SMILES: N1(CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C1CSCCSC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C1CSCCSC1)C
• InChI: InChI=1S/C20H29NO2S2/c1-15(2)23-19-7-3-5-16(11-19)20(22)17-6-4-8-21(12-17)18-13-24-9-10-25-14-18/h3,5,7,11,15,17-18H,4,6,8-10,12-14H2,1-2H3
• InChIKey: OEZZBJFYPXYSNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dithiepan-6-yl)-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 1-(1,4-dithiepan-6-yl)-3-(3-isopropoxybenzoyl)piperidine
• Synonyms: [1-(1,4-dithiepan-6-yl)-3-piperidinyl](3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.346987
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.91946083
• LogD (pH = 7.4): 2.6800895
• Log P: 3.7427478
• Molar Refractivity: 110.0231 cm^3
• Polarizability: 43.034264 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.45
• LOG S: -4.24
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4