N-benzyl-N-methyl-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)propanamide

• ChemBase ID: 490895
• Molecular Formular: C23H30N2O3S
• Molecular Mass: 414.5609
• Monoisotopic Mass: 414.19771383
• SMILES: c1(C(=O)N2CCC(CCC(=O)N(Cc3ccccc3)C)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H30N2O3S/c1-24(16-19-6-4-3-5-7-19)22(26)11-8-18-12-14-25(15-13-18)23(27)21-10-9-20(28-21)17-29-2/h3-7,9-10,18H,8,11-17H2,1-2H3
• InChIKey: AZCHCGGATHHQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-benzyl-N-methyl-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)propanamide
• Synonyms: N-benzyl-N-methyl-3-(1-{5-[(methylthio)methyl]-2-furoyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0377707
• LogD (pH = 7.4): 3.0377707
• Log P: 3.0377707
• Molar Refractivity: 118.6339 cm^3
• Polarizability: 45.262577 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -5.72
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7