methyl 3-{4-[(3-benzoylpiperidin-1-yl)methyl]-1H-pyrazol-1-yl}propanoate

• ChemBase ID: 348509
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-26-19(24)9-11-23-14-16(12-21-23)13-22-10-5-8-18(15-22)20(25)17-6-3-2-4-7-17/h2-4,6-7,12,14,18H,5,8-11,13,15H2,1H3
• InChIKey: RDYPSDVXAWDYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{4-[(3-benzoylpiperidin-1-yl)methyl]-1H-pyrazol-1-yl}propanoate
• IUPAC Traditional name: methyl 3-{4-[(3-benzoylpiperidin-1-yl)methyl]pyrazol-1-yl}propanoate
• Synonyms: methyl 3-{4-[(3-benzoyl-1-piperidinyl)methyl]-1H-pyrazol-1-yl}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.494654
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.069310606
• LogD (pH = 7.4): 1.7543436
• Log P: 2.1866498
• Molar Refractivity: 111.1022 cm^3
• Polarizability: 38.60018 Å^3
• Polar Surface Area: 64.43 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: 1.95
• LOG S: -2.45
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8