[3-(3-methylbut-2-en-1-yl)-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-3-yl]methanol

• ChemBase ID: 685833
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(c(N2CC(CC=C(C)C)(CO)CCC2)nccc1)C(=O)N1CCCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C(=O)N1CCCC1)CC=C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-17(2)8-10-21(16-25)9-6-14-24(15-21)19-18(7-5-11-22-19)20(26)23-12-3-4-13-23/h5,7-8,11,25H,3-4,6,9-10,12-16H2,1-2H3
• InChIKey: TUOLWTCWDGNNCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-methylbut-2-en-1-yl)-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(3-methylbut-2-en-1-yl)-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-3-yl]methanol
• Synonyms: {3-(3-methyl-2-buten-1-yl)-1-[3-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5481603
• LogD (pH = 7.4): 2.6874526
• Log P: 2.689579
• Molar Refractivity: 107.044 cm^3
• Polarizability: 39.946293 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -3.35
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5