1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase ID: 599701
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C22H30N2O3/c1-22(2,3)24-12-10-18(15-24)21(25)23-11-6-7-17(14-23)16-27-20-9-5-8-19(13-20)26-4/h5,8-10,12-13,15,17H,6-7,11,14,16H2,1-4H3
• InChIKey: OALSWCMNNNUMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-(3-methoxyphenoxymethyl)piperidine
• IUPAC Traditional name: 1-(1-tert-butylpyrrole-3-carbonyl)-3-(3-methoxyphenoxymethyl)piperidine
• Synonyms: 1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-[(3-methoxyphenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6254554
• LogD (pH = 7.4): 3.6254554
• Log P: 3.6254554
• Molar Refractivity: 107.5575 cm^3
• Polarizability: 41.265114 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -4.45
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6