N-[(1R,3S)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopentyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 492844
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)N3CCC(CC3)CO)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)N1CCC(CC1)CO
• InChI: InChI=1S/C19H28N2O4S/c1-26-12-16-4-5-17(25-16)18(23)20-15-3-2-14(10-15)19(24)21-8-6-13(11-22)7-9-21/h4-5,13-15,22H,2-3,6-12H2,1H3,(H,20,23)/t14-,15+/m0/s1
• InChIKey: QMEOZRVAECZSAR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3S)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopentyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1R,3S)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopentyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-((1R*,3S*)-3-{[4-(hydroxymethyl)-1-piperidinyl]carbonyl}cyclopentyl)-5-[(methylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.026193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7394468
• LogD (pH = 7.4): 0.7394475
• Log P: 0.73944753
• Molar Refractivity: 102.762 cm^3
• Polarizability: 39.292988 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -2.38
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6