2-({4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 336417
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(Oc2cc(C(=O)N3CCCC3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1nc2c([nH]1)cccc2)N1CCCC1
• InChI: InChI=1S/C24H28N4O2/c29-24(28-12-3-4-13-28)18-6-5-7-20(16-18)30-19-10-14-27(15-11-19)17-23-25-21-8-1-2-9-22(21)26-23/h1-2,5-9,16,19H,3-4,10-15,17H2,(H,25,26)
• InChIKey: DCTVZHGRWPFMFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-({4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• Synonyms: 2-({4-[3-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2259628
• LogD (pH = 7.4): 2.5121624
• Log P: 2.6300683
• Molar Refractivity: 117.2352 cm^3
• Polarizability: 46.24084 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.72
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5