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

• ChemBase ID: 557666
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1([nH]nc(c1)C)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H23N3O2/c1-13-9-16(20-19-13)12-21-8-4-6-15(11-21)18(22)14-5-3-7-17(10-14)23-2/h3,5,7,9-10,15H,4,6,8,11-12H2,1-2H3,(H,19,20)
• InChIKey: BNHBDQHGOGNPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.601333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44548643
• LogD (pH = 7.4): 1.9033891
• Log P: 2.0957837
• Molar Refractivity: 91.2653 cm^3
• Polarizability: 34.745884 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: 2.72
• LOG S: -2.85
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4