1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-methoxypiperidine

• ChemBase ID: 827175
• Molecular Formular: C18H22ClN3O4
• Molecular Mass: 379.83798
• Monoisotopic Mass: 379.12988388
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C18H22ClN3O4/c1-24-13-5-6-17(15(19)9-13)26-11-12-8-16(21-20-12)18(23)22-7-3-4-14(10-22)25-2/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,20,21)
• InChIKey: VBNZZOPOULNAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-methoxypiperidine
• IUPAC Traditional name: 1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-methoxypiperidine
• Synonyms: 1-({5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-methoxypiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.081369
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3130257
• LogD (pH = 7.4): 2.3121564
• Log P: 2.3130379
• Molar Refractivity: 98.7212 cm^3
• Polarizability: 37.59078 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -4.02
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4