1-({4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl}methyl)azepane

• ChemBase ID: 374943
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)c2ccc(CN3CCCCCC3)cc2)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCCC1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C22H30N4O/c27-22(26-15-5-6-20(17-26)21-11-12-23-24-21)19-9-7-18(8-10-19)16-25-13-3-1-2-4-14-25/h7-12,20H,1-6,13-17H2,(H,23,24)
• InChIKey: YSDNKQSGTJNAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl}methyl)azepane
• IUPAC Traditional name: 1-({4-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]phenyl}methyl)azepane
• Synonyms: 1-(4-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}benzyl)azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3911951
• LogD (pH = 7.4): 0.96869075
• Log P: 2.966547
• Molar Refractivity: 110.5442 cm^3
• Polarizability: 41.726955 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.75
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4