2-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-(piperidin-1-yl)benzamide

• ChemBase ID: 675583
• Molecular Formular: C17H24ClN3O2
• Molecular Mass: 337.84436
• Monoisotopic Mass: 337.1557047
• SMILES: c1(C(=O)N[C@H]2[C@H](O)CNCC2)cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cc(ccc1Cl)N1CCCCC1
• InChI: InChI=1S/C17H24ClN3O2/c18-14-5-4-12(21-8-2-1-3-9-21)10-13(14)17(23)20-15-6-7-19-11-16(15)22/h4-5,10,15-16,19,22H,1-3,6-9,11H2,(H,20,23)/t15-,16-/m1/s1
• InChIKey: JDUJAVSFHYHNBB-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-(piperidin-1-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-(piperidin-1-yl)benzamide
• Synonyms: 2-chloro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-5-piperidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.627097
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6030042
• LogD (pH = 7.4): -0.42442623
• Log P: 1.5634804
• Molar Refractivity: 92.662 cm^3
• Polarizability: 35.296684 Å^3
• Polar Surface Area: 64.6 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: -0.78
• LOG S: -2.31
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3