5-chloro-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-methylbenzamide

• ChemBase ID: 565938
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: C(=O)(c1c(ccc(c1)Cl)C)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1cc(Cl)ccc1C
• InChI: InChI=1S/C14H19ClN2O2/c1-9-2-3-11(15)6-12(9)14(19)17-7-10-4-5-16-8-13(10)18/h2-3,6,10,13,16,18H,4-5,7-8H2,1H3,(H,17,19)/t10-,13+/m0/s1
• InChIKey: DGSUWFMJKCDZPP-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-methylbenzamide
• IUPAC Traditional name: 5-chloro-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-methylbenzamide
• Synonyms: 5-chloro-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382608
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.9242845
• LogD (pH = 7.4): -0.7682169
• Log P: 1.2360404
• Molar Refractivity: 76.1162 cm^3
• Polarizability: 29.274874 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: 1.37
• LOG S: -2.43
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3