1-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-4-(1H-pyrazol-3-yl)piperidine

• ChemBase ID: 720339
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1c(cc[nH]1)C1CCN(Cc2cc(OCCCn3cncc3)ccc2)CC1
• Canonical SMILES: C(Oc1cccc(c1)CN1CCC(CC1)c1n[nH]cc1)CCn1cncc1
• InChI: InChI=1S/C21H27N5O/c1-3-18(15-20(4-1)27-14-2-10-26-13-9-22-17-26)16-25-11-6-19(7-12-25)21-5-8-23-24-21/h1,3-5,8-9,13,15,17,19H,2,6-7,10-12,14,16H2,(H,23,24)
• InChIKey: TYAFDHKSEQXTBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-4-(1H-pyrazol-3-yl)piperidine
• IUPAC Traditional name: 1-({3-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-4-(1H-pyrazol-3-yl)piperidine
• Synonyms: 1-{3-[3-(1H-imidazol-1-yl)propoxy]benzyl}-4-(1H-pyrazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0275743
• LogD (pH = 7.4): 1.176825
• Log P: 2.4291143
• Molar Refractivity: 107.9449 cm^3
• Polarizability: 41.023937 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -2.36
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 8