N-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide

• ChemBase ID: 668123
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: N1(C(=O)c2c(c(NC(=O)c3occc3)ccc2)C)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccc(c1C)NC(=O)c1ccco1
• InChI: InChI=1S/C21H26N2O4/c1-4-15-13-23(11-10-21(15,3)26)20(25)16-7-5-8-17(14(16)2)22-19(24)18-9-6-12-27-18/h5-9,12,15,26H,4,10-11,13H2,1-3H3,(H,22,24)/t15-,21+/m0/s1
• InChIKey: BBWWJFZPNKPZTM-YCRPNKLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide
• IUPAC Traditional name: N-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide
• Synonyms: N-(3-{[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}-2-methylphenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.995096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.459318
• LogD (pH = 7.4): 2.4592147
• Log P: 2.4593196
• Molar Refractivity: 105.2753 cm^3
• Polarizability: 39.048412 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -4.05
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4