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

• ChemBase ID: 381539
• Molecular Formular: C22H27ClN2O3S
• Molecular Mass: 434.97938
• Monoisotopic Mass: 434.14309141
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C22H27ClN2O3S/c1-29-15-18-9-10-20(28-18)22(27)25-12-4-5-16(14-25)8-11-21(26)24-13-17-6-2-3-7-19(17)23/h2-3,6-7,9-10,16H,4-5,8,11-15H2,1H3,(H,24,26)
• InChIKey: SKVPTTHGAUMYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.397883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.496093
• LogD (pH = 7.4): 3.496093
• Log P: 3.4960933
• Molar Refractivity: 118.465 cm^3
• Polarizability: 45.310543 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -5.45
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7