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

• ChemBase ID: 651303
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C/C=C(/CCC=C(C)C)\C)CC1)O)c1nccnc1
• Canonical SMILES: C/C(=C\CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1)/CCC=C(C)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)5-4-6-16(3)7-11-24-12-8-17(19(25)14-24)23-20(26)18-13-21-9-10-22-18/h5,7,9-10,13,17,19,25H,4,6,8,11-12,14H2,1-3H3,(H,23,26)/b16-7+/t17-,19-/m1/s1
• InChIKey: QDQHCBIXKGHEQP-VHWOIRFASA-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]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.091793
• LogD (pH = 7.4): 0.6699551
• Log P: 1.3555394
• Molar Refractivity: 104.8163 cm^3
• Polarizability: 39.93362 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.38
• LOG S: -3.85
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7