N-methyl-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 330204
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H31N3O3S/c1-25(15-12-19-7-3-4-13-24-19)22(27)11-8-18-6-5-14-26(16-18)23(28)21-10-9-20(29-21)17-30-2/h3-4,7,9-10,13,18H,5-6,8,11-12,14-17H2,1-2H3
• InChIKey: BCIGXOBKOZSOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: N-methyl-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: N-methyl-3-(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1725633
• LogD (pH = 7.4): 2.2159524
• Log P: 2.2165368
• Molar Refractivity: 120.5772 cm^3
• Polarizability: 46.214394 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -4.43
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 8