3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-2-yl]pyridine

• ChemBase ID: 822648
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(n(cnn1)C)Sc1oc(CN2C(c3cnccc3)CCCC2)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H21N5OS/c1-22-13-20-21-18(22)25-17-8-7-15(24-17)12-23-10-3-2-6-16(23)14-5-4-9-19-11-14/h4-5,7-9,11,13,16H,2-3,6,10,12H2,1H3
• InChIKey: AKKDLRZSUPKDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-2-yl]pyridine
• Synonyms: 3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperidin-2-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5856315
• LogD (pH = 7.4): 2.1884112
• Log P: 2.498868
• Molar Refractivity: 100.7379 cm^3
• Polarizability: 38.09279 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.11
• LOG S: -1.29
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5