1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 521497
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: n1(ncc(c1)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1cnn(c1)C(C)C)N1CCCC1
• InChI: InChI=1S/C23H32N4O2/c1-18(2)27-17-19(15-24-27)16-25-13-9-22(10-14-25)29-21-7-5-20(6-8-21)23(28)26-11-3-4-12-26/h5-8,15,17-18,22H,3-4,9-14,16H2,1-2H3
• InChIKey: AKRSIHCQCBPULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[(1-isopropylpyrazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3423265
• LogD (pH = 7.4): 2.0314407
• Log P: 2.4718866
• Molar Refractivity: 127.0685 cm^3
• Polarizability: 44.1616 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -4.33
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5