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

• ChemBase ID: 384428
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: [C@]1([C@H](CN(CCC(=O)NCc2c(OC)cccc2)CC1)O)(O)C
• Canonical SMILES: COc1ccccc1CNC(=O)CCN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H26N2O4/c1-17(22)8-10-19(12-15(17)20)9-7-16(21)18-11-13-5-3-4-6-14(13)23-2/h3-6,15,20,22H,7-12H2,1-2H3,(H,18,21)/t15-,17+/m0/s1
• InChIKey: WQQBFCBKGONGRK-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.47622
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.169173
• LogD (pH = 7.4): -1.4418702
• Log P: -0.2029576
• Molar Refractivity: 88.0264 cm^3
• Polarizability: 34.516964 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.18
• LOG S: -3.02
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 6