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

• ChemBase ID: 822156
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2cn(nc2)CCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H25N5O2/c1-27-19(26)8-10-25-13-15(11-21-25)12-24-9-4-5-16(14-24)20-22-17-6-2-3-7-18(17)23-20/h2-3,6-7,11,13,16H,4-5,8-10,12,14H2,1H3,(H,22,23)
• InChIKey: BIRYDSDBHFZMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.281964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1235228
• LogD (pH = 7.4): 0.8143788
• Log P: 2.0383253
• Molar Refractivity: 114.0506 cm^3
• Polarizability: 40.939484 Å^3
• Polar Surface Area: 76.04 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: 1.85
• LOG S: -2.45
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7