3-({[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 557495
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H27N3O2/c1-20(2,3)23-11-8-17(13-23)19(24)22-10-5-7-18(14-22)25-15-16-6-4-9-21-12-16/h4,6,8-9,11-13,18H,5,7,10,14-15H2,1-3H3
• InChIKey: DTGRUTWEMZMZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 3-[({1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4939995
• LogD (pH = 7.4): 2.5533223
• Log P: 2.5541477
• Molar Refractivity: 99.1013 cm^3
• Polarizability: 37.85892 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.33
• LOG S: -1.53
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5