3-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide

• ChemBase ID: 508550
• Molecular Formular: C15H22ClN3O2
• Molecular Mass: 311.80708
• Monoisotopic Mass: 311.14005464
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)CCC(=O)NCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C15H22ClN3O2/c16-12-4-2-1-3-11(12)9-18-15(21)6-8-19-7-5-13(17)14(20)10-19/h1-4,13-14,20H,5-10,17H2,(H,18,21)/t13-,14-/m1/s1
• InChIKey: UEDSBHJNJODIPA-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide
• Synonyms: 3-[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]-N-(2-chlorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159755
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.987541
• LogD (pH = 7.4): -2.6273315
• Log P: 0.17129987
• Molar Refractivity: 83.3873 cm^3
• Polarizability: 32.929775 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.4
• LOG S: -1.82
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5