3-(5-chloro-2-methoxybenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase ID: 866050
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: c1(C(=O)C2CN(Cc3[nH]nc(c3)C)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1[nH]nc(c1)C)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-12-8-15(21-20-12)11-22-7-3-4-13(10-22)18(23)16-9-14(19)5-6-17(16)24-2/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,20,21)
• InChIKey: FLPYRMORLSMIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2-methoxybenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 3-(5-chloro-2-methoxybenzoyl)-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine
• Synonyms: (5-chloro-2-methoxyphenyl){1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.58558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3514134
• LogD (pH = 7.4): 2.59608
• Log P: 2.6998284
• Molar Refractivity: 96.0701 cm^3
• Polarizability: 36.619213 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -3.63
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4