3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 476320
• Molecular Formular: C14H22N2O4
• Molecular Mass: 282.33548
• Monoisotopic Mass: 282.15795719
• SMILES: [C@]1([C@H](CN(CCC(=O)NCc2occc2)CC1)O)(O)C
• Canonical SMILES: O=C(NCc1ccco1)CCN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H22N2O4/c1-14(19)5-7-16(10-12(14)17)6-4-13(18)15-9-11-3-2-8-20-11/h2-3,8,12,17,19H,4-7,9-10H2,1H3,(H,15,18)/t12-,14+/m0/s1
• InChIKey: OWCYDGDCJGTLQM-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-(furan-2-ylmethyl)propanamide
• Synonyms: 3-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-(2-furylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.30486
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9025028
• LogD (pH = 7.4): -2.1610484
• Log P: -0.9850397
• Molar Refractivity: 73.9541 cm^3
• Polarizability: 28.900864 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.58
• LOG S: -2.07
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 5