1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 452326
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: n1[nH]c(cc1CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C(C)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-15(2)21-12-19(23-24-21)14-25-10-6-8-18(13-25)22(26)17-7-5-9-20(11-17)27-16(3)4/h5,7,9,11-12,15-16,18H,6,8,10,13-14H2,1-4H3,(H,23,24)
• InChIKey: NAKODPLKXWZOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidine
• Synonyms: (3-isopropoxyphenyl){1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.181758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7427104
• LogD (pH = 7.4): 3.9038653
• Log P: 3.9863238
• Molar Refractivity: 109.5868 cm^3
• Polarizability: 42.11645 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.49
• LOG S: -4.59
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5