N-[(3R,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 707232
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C/C=C(/CCC=C(C)C)\C)CC1)O)c1ncccc1
• Canonical SMILES: C/C(=C\CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)/CCC=C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)7-6-8-17(3)10-13-24-14-11-18(20(25)15-24)23-21(26)19-9-4-5-12-22-19/h4-5,7,9-10,12,18,20,25H,6,8,11,13-15H2,1-3H3,(H,23,26)/b17-10+/t18-,20-/m1/s1
• InChIKey: POEUYFCLGWIBAY-YLBLARDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09570073
• LogD (pH = 7.4): 1.8610184
• Log P: 2.573212
• Molar Refractivity: 106.9732 cm^3
• Polarizability: 40.828693 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.76
• LOG S: -4.16
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7