1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-(oxolan-3-yl)piperidin-4-amine

• ChemBase ID: 481188
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(NC3CCOC3)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC1COCC1
• InChI: InChI=1S/C22H34N4O2/c1-2-24-12-14-26(15-13-24)22(27)18-3-5-21(6-4-18)25-10-7-19(8-11-25)23-20-9-16-28-17-20/h3-6,19-20,23H,2,7-17H2,1H3
• InChIKey: AEUHLSUCDFHQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-(oxolan-3-yl)piperidin-4-amine
• IUPAC Traditional name: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-(oxolan-3-yl)piperidin-4-amine
• Synonyms: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-(tetrahydro-3-furanyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7618582
• LogD (pH = 7.4): -1.3838743
• Log P: 1.1281942
• Molar Refractivity: 113.9236 cm^3
• Polarizability: 43.480206 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -2.37
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4