1-[3-(1H-pyrazol-1-yl)propyl]-4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 563617
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C(=O)(N1CCCC1)c1cc(OC2CCN(CC2)CCCn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CCCn1cccn1)N1CCCC1
• InChI: InChI=1S/C22H30N4O2/c27-22(25-12-1-2-13-25)19-6-3-7-21(18-19)28-20-8-16-24(17-9-20)11-5-15-26-14-4-10-23-26/h3-4,6-7,10,14,18,20H,1-2,5,8-9,11-13,15-17H2
• InChIKey: UFKPKHBFQREYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-1-yl)propyl]-4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[3-(pyrazol-1-yl)propyl]-4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-[3-(1H-pyrazol-1-yl)propyl]-4-[3-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3125767
• LogD (pH = 7.4): 0.32421327
• Log P: 1.8357112
• Molar Refractivity: 122.2429 cm^3
• Polarizability: 42.3252 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.85
• LOG S: -3.65
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7