ethyl 4-[(4-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 716732
• Molecular Formular: C25H34N4O4S
• Molecular Mass: 486.62686
• Monoisotopic Mass: 486.23007659
• SMILES: c1(nc(sc1)C)C(=O)N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C25H34N4O4S/c1-3-32-25(31)28-13-11-27(12-14-28)15-20-6-8-22(9-7-20)33-17-21-5-4-10-29(16-21)24(30)23-18-34-19(2)26-23/h6-9,18,21H,3-5,10-17H2,1-2H3
• InChIKey: KGOMYJKDNNSGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[4-({1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}methoxy)benzyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5141832
• LogD (pH = 7.4): 2.529448
• Log P: 2.5848246
• Molar Refractivity: 132.1465 cm^3
• Polarizability: 50.768993 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.38
• LOG S: -4.64
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 6