ethyl 4-[4-(4-{[1-(1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase ID: 793972
• Molecular Formular: C24H33N5O3S
• Molecular Mass: 471.61552
• Monoisotopic Mass: 471.23041094
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NC(c3nccs3)C)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC(c1nccs1)C
• InChI: InChI=1S/C24H33N5O3S/c1-3-32-24(31)29-15-13-28(14-16-29)23(30)19-4-6-21(7-5-19)27-11-8-20(9-12-27)26-18(2)22-25-10-17-33-22/h4-7,10,17-18,20,26H,3,8-9,11-16H2,1-2H3
• InChIKey: HUVJVMNNWFVAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-(4-{[1-(1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[4-(4-{[1-(1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[4-(4-{[1-(1,3-thiazol-2-yl)ethyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33761653
• LogD (pH = 7.4): 1.3959262
• Log P: 2.0983498
• Molar Refractivity: 129.8502 cm^3
• Polarizability: 49.451656 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -5.88
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5