1-(1-{4-[1-(cyclopropylmethyl)-1H-pyrazol-4-yl]phenyl}ethyl)piperidine

• ChemBase ID: 391164
• Molecular Formular: C20H27N3
• Molecular Mass: 309.44848
• Monoisotopic Mass: 309.22049788
• SMILES: c1(cn(nc1)CC1CC1)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1cnn(c1)CC1CC1)N1CCCCC1
• InChI: InChI=1S/C20H27N3/c1-16(22-11-3-2-4-12-22)18-7-9-19(10-8-18)20-13-21-23(15-20)14-17-5-6-17/h7-10,13,15-17H,2-6,11-12,14H2,1H3
• InChIKey: BPCIEEOHPLRTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{4-[1-(cyclopropylmethyl)-1H-pyrazol-4-yl]phenyl}ethyl)piperidine
• IUPAC Traditional name: 1-(1-{4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl}ethyl)piperidine
• Synonyms: 1-(1-{4-[1-(cyclopropylmethyl)-1H-pyrazol-4-yl]phenyl}ethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.61150074
• LogD (pH = 7.4): 1.7414374
• Log P: 4.037246
• Molar Refractivity: 107.1431 cm^3
• Polarizability: 38.415306 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.91
• LOG S: -3.79
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5