1-(1,4-dithiepan-6-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase ID: 583786
• Molecular Formular: C22H27N3O2S2
• Molecular Mass: 429.59868
• Monoisotopic Mass: 429.15446912
• SMILES: C(=O)(C1CN(C2CSCCSC2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CSCCSC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H27N3O2S2/c26-22(17-5-4-10-25(14-17)18-15-28-11-12-29-16-18)24-20-7-1-2-8-21(20)27-19-6-3-9-23-13-19/h1-3,6-9,13,17-18H,4-5,10-12,14-16H2,(H,24,26)
• InChIKey: VFQDVWHRCKPIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dithiepan-6-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1,4-dithiepan-6-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(1,4-dithiepan-6-yl)-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.218313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26720092
• LogD (pH = 7.4): 1.2334936
• Log P: 3.0897138
• Molar Refractivity: 122.9366 cm^3
• Polarizability: 47.40579 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.82
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5