2-(4-butylpiperazine-1-carbonyl)-4-(1-methyl-1H-pyrrole-2-carbonyl)morpholine

• ChemBase ID: 490729
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: C(=O)(c1n(ccc1)C)N1CC(C(=O)N2CCN(CC2)CCCC)OCC1
• Canonical SMILES: CCCCN1CCN(CC1)C(=O)C1OCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C19H30N4O3/c1-3-4-8-21-9-11-22(12-10-21)19(25)17-15-23(13-14-26-17)18(24)16-6-5-7-20(16)2/h5-7,17H,3-4,8-15H2,1-2H3
• InChIKey: DPASHLHCMWKTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butylpiperazine-1-carbonyl)-4-(1-methyl-1H-pyrrole-2-carbonyl)morpholine
• IUPAC Traditional name: 2-(4-butylpiperazine-1-carbonyl)-4-(1-methylpyrrole-2-carbonyl)morpholine
• Synonyms: 2-[(4-butyl-1-piperazinyl)carbonyl]-4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.605198
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2469667
• LogD (pH = 7.4): 0.40395698
• Log P: 0.7776668
• Molar Refractivity: 100.9065 cm^3
• Polarizability: 38.566654 Å^3
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.28
• LOG S: -2.91
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 5