1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 786333
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C(C)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-16(2)25-14-18(12-23-25)13-24-10-6-8-20(15-24)22(26)19-7-5-9-21(11-19)27-17(3)4/h5,7,9,11-12,14,16-17,20H,6,8,10,13,15H2,1-4H3
• InChIKey: SBSKQOIYKJFAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-[(1-isopropylpyrazol-4-yl)methyl]piperidine
• Synonyms: (3-isopropoxyphenyl){1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.34704
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7477814
• LogD (pH = 7.4): 3.374746
• Log P: 3.7148545
• Molar Refractivity: 120.3471 cm^3
• Polarizability: 42.114418 Å^3
• Polar Surface Area: 47.36 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: 4.14
• LOG S: -4.0
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5