2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]thiophen-3-amine

• ChemBase ID: 739942
• Molecular Formular: C14H23N3OS
• Molecular Mass: 281.41692
• Monoisotopic Mass: 281.15618337
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)c(ccs1)N
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1sccc1N
• InChI: InChI=1S/C14H23N3OS/c1-4-11-9-16(6-7-17(11)10(2)3)14(18)13-12(15)5-8-19-13/h5,8,10-11H,4,6-7,9,15H2,1-3H3
• InChIKey: CHQKTNQMWPVNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]thiophen-3-amine
• IUPAC Traditional name: 2-(3-ethyl-4-isopropylpiperazine-1-carbonyl)thiophen-3-amine
• Synonyms: 2-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-3-thiophenamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39981383
• LogD (pH = 7.4): 2.1002057
• Log P: 2.5647936
• Molar Refractivity: 80.6804 cm^3
• Polarizability: 30.325005 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.33
• LOG S: -3.24
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3