1-[3-({3-[3-(methoxymethyl)piperidine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase ID: 417183
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H25N3O4/c1-14(24)16-6-3-7-18(9-16)27-13-17-10-19(22-21-17)20(25)23-8-4-5-15(11-23)12-26-2/h3,6-7,9-10,15H,4-5,8,11-13H2,1-2H3,(H,21,22)
• InChIKey: UAGUTGLWMRRQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({3-[3-(methoxymethyl)piperidine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-({5-[3-(methoxymethyl)piperidine-1-carbonyl]-2H-pyrazol-3-yl}methoxy)phenyl]ethanone
• Synonyms: 1-{3-[(3-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.083755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4690543
• LogD (pH = 7.4): 1.46819
• Log P: 1.4690666
• Molar Refractivity: 102.796 cm^3
• Polarizability: 38.705296 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -4.15
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 6