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

• ChemBase ID: 678766
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C(=O)(C1CN(CCCn2nccc2)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)CCCn1cccn1)C
• InChI: InChI=1S/C21H29N3O2/c1-17(2)26-20-9-3-7-18(15-20)21(25)19-8-4-11-23(16-19)12-6-14-24-13-5-10-22-24/h3,5,7,9-10,13,15,17,19H,4,6,8,11-12,14,16H2,1-2H3
• InChIKey: VUQIAXSGNXMZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.35168
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.019845007
• LogD (pH = 7.4): 1.710096
• Log P: 3.078679
• Molar Refractivity: 115.5215 cm^3
• Polarizability: 40.275635 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: 3.82
• LOG S: -3.67
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7