3-(3-methoxybenzoyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

• ChemBase ID: 595058
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C(=O)(C1CN(CCCn2nccc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C19H25N3O2/c1-24-18-8-2-6-16(14-18)19(23)17-7-3-10-21(15-17)11-5-13-22-12-4-9-20-22/h2,4,6,8-9,12,14,17H,3,5,7,10-11,13,15H2,1H3
• InChIKey: FDPDNGUTRBPTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxybenzoyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine
• IUPAC Traditional name: 3-(3-methoxybenzoyl)-1-[3-(pyrazol-1-yl)propyl]piperidine
• Synonyms: (3-methoxyphenyl){1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354277
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7548899
• LogD (pH = 7.4): 0.93469954
• Log P: 2.305296
• Molar Refractivity: 106.3541 cm^3
• Polarizability: 36.590702 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: 2.98
• LOG S: -2.52
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6