1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-(pyrrolidin-3-yl)piperazine

• ChemBase ID: 837035
• Molecular Formular: C17H29N3S
• Molecular Mass: 307.49726
• Monoisotopic Mass: 307.20821894
• SMILES: s1c(ccc1CC(C)C)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCN(CC1)C1CNCC1)C
• InChI: InChI=1S/C17H29N3S/c1-14(2)11-16-3-4-17(21-16)13-19-7-9-20(10-8-19)15-5-6-18-12-15/h3-4,14-15,18H,5-13H2,1-2H3
• InChIKey: ZABLMEAXAZJECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-(pyrrolidin-3-yl)piperazine
• IUPAC Traditional name: 1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-(pyrrolidin-3-yl)piperazine
• Synonyms: 1-[(5-isobutyl-2-thienyl)methyl]-4-pyrrolidin-3-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.679846
• LogD (pH = 7.4): -0.67424494
• Log P: 3.080459
• Molar Refractivity: 91.5616 cm^3
• Polarizability: 35.96863 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -2.13
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 5