N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(pyridin-2-yl)propanamide

• ChemBase ID: 684456
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N(C(=O)CCc1ncccc1)[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCc1ccccn1
• InChI: InChI=1S/C13H19N3O2/c17-12-9-14-8-6-11(12)16-13(18)5-4-10-3-1-2-7-15-10/h1-3,7,11-12,14,17H,4-6,8-9H2,(H,16,18)/t11-,12-/m1/s1
• InChIKey: STZSKGXLLHJCJP-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191259
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.12141
• LogD (pH = 7.4): -2.906416
• Log P: -0.9179967
• Molar Refractivity: 67.3583 cm^3
• Polarizability: 26.79227 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.31
• LOG S: 0.09
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4