ethyl 4-[(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 725893
• Molecular Formular: C26H37N5O4
• Molecular Mass: 483.60308
• Monoisotopic Mass: 483.28455469
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C26H37N5O4/c1-4-34-26(33)30-14-12-29(13-15-30)17-21-7-9-23(10-8-21)35-19-22-6-5-11-31(18-22)25(32)24-16-20(2)27-28(24)3/h7-10,16,22H,4-6,11-15,17-19H2,1-3H3
• InChIKey: XSQOGKHMOLYIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[4-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methoxy)benzyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8255892
• LogD (pH = 7.4): 1.8409702
• Log P: 1.896348
• Molar Refractivity: 146.2418 cm^3
• Polarizability: 51.540665 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.01
• LOG S: -5.65
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 6