N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(2-methylphenyl)benzamide

• ChemBase ID: 857851
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C19H22N2O2/c1-13-4-2-3-5-16(13)14-6-8-15(9-7-14)19(23)21-17-10-11-20-12-18(17)22/h2-9,17-18,20,22H,10-12H2,1H3,(H,21,23)/t17-,18-/m1/s1
• InChIKey: XUBPCSOYZYLKFN-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(2-methylphenyl)benzamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(2-methylphenyl)benzamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2'-methylbiphenyl-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15298
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9955787
• LogD (pH = 7.4): 0.17388204
• Log P: 2.1616724
• Molar Refractivity: 91.464 cm^3
• Polarizability: 36.523716 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.07
• LOG S: -3.23
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3