1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 566530
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(Oc2c(C(=O)N3CCCC3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cnn(c1C)CC)C(=O)N1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-4-28-18(2)19(16-25-28)17-26-13-9-20(10-14-26)31-23-15-21(30-3)7-8-22(23)24(29)27-11-5-6-12-27/h7-8,15-16,20H,4-6,9-14,17H2,1-3H3
• InChIKey: FTCKTVNSABEBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.22979045
• LogD (pH = 7.4): 1.5120282
• Log P: 2.0972018
• Molar Refractivity: 134.2626 cm^3
• Polarizability: 46.607513 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.2
• LOG S: -3.96
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5