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

• ChemBase ID: 346744
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: C(=O)(C1CN(CCCn2nccc2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C18H22ClN3O/c19-17-7-1-5-15(13-17)18(23)16-6-2-9-21(14-16)10-4-12-22-11-3-8-20-22/h1,3,5,7-8,11,13,16H,2,4,6,9-10,12,14H2
• InChIKey: KUPFVRFPCGJAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349276
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.015890677
• LogD (pH = 7.4): 1.7098428
• Log P: 3.067012
• Molar Refractivity: 104.6957 cm^3
• Polarizability: 35.93745 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.55
• LOG S: -3.52
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6