methyl 2-{5-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

• ChemBase ID: 737754
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(c2[nH]nc(c2)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-26-19(25)11-14-10-17(23-22-14)13-6-8-24(9-7-13)12-18-20-15-4-2-3-5-16(15)21-18/h2-5,10,13H,6-9,11-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: XJXHPGJLKSAUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{5-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate
• IUPAC Traditional name: methyl 2-{5-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate
• Synonyms: methyl {5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.01865546
• LogD (pH = 7.4): 1.5659207
• Log P: 1.8609805
• Molar Refractivity: 98.9704 cm^3
• Polarizability: 39.097595 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.64
• LOG S: -2.17
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 6