3-{4-[3-(pyridin-2-yl)azetidine-1-carbonyl]piperidin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 415811
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)N3CC(C3)c3ncccc3)CC2)CC1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)C1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H25N3O3S/c22-18(21-11-15(12-21)17-3-1-2-7-19-17)14-4-8-20(9-5-14)16-6-10-25(23,24)13-16/h1-3,7,14-16H,4-6,8-13H2
• InChIKey: VJOLYTMONNKGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-(pyridin-2-yl)azetidine-1-carbonyl]piperidin-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{4-[3-(pyridin-2-yl)azetidine-1-carbonyl]piperidin-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 2-(1-{[1-(1,1-dioxidotetrahydro-3-thienyl)piperidin-4-yl]carbonyl}azetidin-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2464337
• LogD (pH = 7.4): -0.85432494
• Log P: -0.7101492
• Molar Refractivity: 95.2574 cm^3
• Polarizability: 38.114254 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.75
• LOG S: -1.22
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3