({4-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase ID: 849687
• Molecular Formular: C23H33N3O
• Molecular Mass: 367.52762
• Monoisotopic Mass: 367.26236269
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1ccn(c1)C(C)(C)C)C
• InChI: InChI=1S/C23H33N3O/c1-23(2,3)25-15-13-20(17-25)22(27)26-14-7-6-8-21(26)19-11-9-18(10-12-19)16-24(4)5/h9-13,15,17,21H,6-8,14,16H2,1-5H3
• InChIKey: ZTCGBUWKDKPKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC Traditional name: ({4-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• Synonyms: (4-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-2-piperidinyl}benzyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0478146
• LogD (pH = 7.4): 2.6780727
• Log P: 4.204761
• Molar Refractivity: 113.3584 cm^3
• Polarizability: 43.295128 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.99
• LOG S: -4.43
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 5