5-butyl-4-(1H-pyrrole-2-carbonyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-2-one

• ChemBase ID: 449674
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)CN(C(=O)c2[nH]ccc2)C(C1)CCCC)c1c2c(ccc1)CCCC2
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1ccc[nH]1)c1cccc2c1CCCC2
• InChI: InChI=1S/C23H29N3O2/c1-2-3-10-18-15-26(21-13-6-9-17-8-4-5-11-19(17)21)22(27)16-25(18)23(28)20-12-7-14-24-20/h6-7,9,12-14,18,24H,2-5,8,10-11,15-16H2,1H3
• InChIKey: DNHUHKHVXVNDJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-4-(1H-pyrrole-2-carbonyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-2-one
• IUPAC Traditional name: 5-butyl-4-(1H-pyrrole-2-carbonyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-2-one
• Synonyms: 5-butyl-4-(1H-pyrrol-2-ylcarbonyl)-1-(5,6,7,8-tetrahydro-1-naphthalenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.627781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.156439
• LogD (pH = 7.4): 4.1564384
• Log P: 4.156439
• Molar Refractivity: 110.7019 cm^3
• Polarizability: 42.147865 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -4.61
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5