N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide

• ChemBase ID: 393138
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: C(=O)(N1CC(CCC(=O)NCc2oc(cc2)C)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C21H27N3O3S/c1-15-7-9-17(27-15)13-23-19(25)10-8-16-5-4-12-24(14-16)21(26)18-6-3-11-22-20(18)28-2/h3,6-7,9,11,16H,4-5,8,10,12-14H2,1-2H3,(H,23,25)
• InChIKey: NWKZZFDCFORIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.50309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4612136
• LogD (pH = 7.4): 2.4614859
• Log P: 2.4614894
• Molar Refractivity: 112.1984 cm^3
• Polarizability: 42.460854 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -5.35
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6