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

• ChemBase ID: 476270
• 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)c1cnccc1
• Canonical SMILES: C/C(=C\CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1)/CCC=C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)6-4-7-17(3)9-12-24-13-10-19(20(25)15-24)23-21(26)18-8-5-11-22-14-18/h5-6,8-9,11,14,19-20,25H,4,7,10,12-13,15H2,1-3H3,(H,23,26)/b17-9+/t19-,20-/m1/s1
• InChIKey: QNHQBUQUVFWXIZ-UVQNPWMRSA-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-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxypiperidin-4-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 107.3452 cm^3
• Polarizability: 40.82369 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.735848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3134196
• LogD (pH = 7.4): 1.4582428
• Log P: 2.1873615

供应商提供(Chembridge)

• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -4.35