[3-(3-methylbut-2-en-1-yl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol

• ChemBase ID: 451212
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C(=O)(N1CCC(N2CC(CC=C(C)C)(CO)CCC2)CC1)c1nccnc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)C(=O)c1cnccn1)CC=C(C)C
• InChI: InChI=1S/C21H32N4O2/c1-17(2)4-8-21(16-26)7-3-11-25(15-21)18-5-12-24(13-6-18)20(27)19-14-22-9-10-23-19/h4,9-10,14,18,26H,3,5-8,11-13,15-16H2,1-2H3
• InChIKey: VMUPLTXJSUSSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-methylbut-2-en-1-yl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(3-methylbut-2-en-1-yl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol
• Synonyms: [3-(3-methylbut-2-en-1-yl)-1'-(pyrazin-2-ylcarbonyl)-1,4'-bipiperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.061471
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5490491
• LogD (pH = 7.4): -1.1205969
• Log P: 0.77626413
• Molar Refractivity: 107.6831 cm^3
• Polarizability: 41.28894 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.25