1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(1-methylpiperidin-4-yl)piperidine

• ChemBase ID: 434336
• Molecular Formular: C20H33N3O
• Molecular Mass: 331.49552
• Monoisotopic Mass: 331.26236269
• SMILES: c1(C(=O)N2CCC(C3CCN(CC3)C)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C20H33N3O/c1-20(2,3)23-14-9-18(15-23)19(24)22-12-7-17(8-13-22)16-5-10-21(4)11-6-16/h9,14-17H,5-8,10-13H2,1-4H3
• InChIKey: MRVVYGXVTTXSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(1-methylpiperidin-4-yl)piperidine
• IUPAC Traditional name: 1-(1-tert-butylpyrrole-3-carbonyl)-4-(1-methylpiperidin-4-yl)piperidine
• Synonyms: 1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-1'-methyl-4,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5561822
• LogD (pH = 7.4): 0.92100596
• Log P: 2.7408347
• Molar Refractivity: 100.756 cm^3
• Polarizability: 38.48671 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.15
• LOG S: -3.45
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3