N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methoxy-2-methylbenzamide

• ChemBase ID: 763708
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C14H20N2O3/c1-9-7-10(19-2)3-4-11(9)14(18)16-12-5-6-15-8-13(12)17/h3-4,7,12-13,15,17H,5-6,8H2,1-2H3,(H,16,18)/t12-,13-/m1/s1
• InChIKey: MAWDDFQJMMSJCJ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methoxy-2-methylbenzamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methoxy-2-methylbenzamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-4-methoxy-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.199284
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8004754
• LogD (pH = 7.4): -1.6310147
• Log P: 0.35677582
• Molar Refractivity: 72.791 cm^3
• Polarizability: 28.079348 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.59
• LOG S: -1.63
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3