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

• ChemBase ID: 373979
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C)C
• InChI: InChI=1S/C23H33N3O2/c1-5-11-26-16-21(18(4)24-26)15-25-12-7-9-20(14-25)23(27)19-8-6-10-22(13-19)28-17(2)3/h6,8,10,13,16-17,20H,5,7,9,11-12,14-15H2,1-4H3
• InChIKey: XFFXFDKXYRCSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347038
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7425742
• LogD (pH = 7.4): 3.4561229
• Log P: 3.952172
• Molar Refractivity: 125.0438 cm^3
• Polarizability: 43.876823 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.58
• LOG S: -4.02
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5