2-{[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase ID: 496806
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H20N2O4S/c21-18(17-16-15(12-25-17)22-8-9-23-16)20-7-3-5-14(10-20)24-11-13-4-1-2-6-19-13/h1-2,4,6,12,14H,3,5,7-11H2
• InChIKey: WLDUGEPGPLWPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 2-{[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• Synonyms: 2-({[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6959743
• LogD (pH = 7.4): 1.7040102
• Log P: 1.7041137
• Molar Refractivity: 92.9653 cm^3
• Polarizability: 35.90067 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -2.32
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4