1-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase ID: 640748
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccn(c1)C(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H30N2O2/c1-22(2,3)24-14-11-19(16-24)21(26)23-12-9-18(10-13-23)20(25)15-17-7-5-4-6-8-17/h4-8,11,14,16,18,20,25H,9-10,12-13,15H2,1-3H3
• InChIKey: GAELFIAPLQVVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC Traditional name: 1-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-4-yl]-2-phenylethanol
• Synonyms: 1-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-piperidinyl}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4803197
• LogD (pH = 7.4): 3.4803197
• Log P: 3.4803197
• Molar Refractivity: 105.971 cm^3
• Polarizability: 40.45736 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.38
• LOG S: -3.82
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 5