2,2-dimethyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]thiomorpholin-3-one

• ChemBase ID: 348830
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: N1C(C(=O)N2CCC(CC2)OCc2cnccc2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H25N3O3S/c1-18(2)17(23)20-15(12-25-18)16(22)21-8-5-14(6-9-21)24-11-13-4-3-7-19-10-13/h3-4,7,10,14-15H,5-6,8-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: KUMONODPOSKNRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]thiomorpholin-3-one
• IUPAC Traditional name: 2,2-dimethyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]thiomorpholin-3-one
• Synonyms: 2,2-dimethyl-5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-3-thiomorpholinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.957354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11546743
• LogD (pH = 7.4): 0.17468588
• Log P: 0.17561802
• Molar Refractivity: 97.6609 cm^3
• Polarizability: 38.107655 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.03
• LOG S: -1.89
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4