N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 758417
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: n1n(ccc1C)CCC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCn1ccc(n1)C
• InChI: InChI=1S/C12H20N4O2/c1-9-3-6-16(15-9)7-4-12(18)14-10-2-5-13-8-11(10)17/h3,6,10-11,13,17H,2,4-5,7-8H2,1H3,(H,14,18)/t10-,11-/m1/s1
• InChIKey: JBIUSHGJWBEIQP-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.19402
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.5406594
• LogD (pH = 7.4): -3.3701487
• Log P: -1.3823309
• Molar Refractivity: 78.3093 cm^3
• Polarizability: 26.284334 Å^3
• Polar Surface Area: 79.18 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: -1.23
• LOG S: -1.3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4