2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 621713
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H27N3O2/c1-16(2)28-19-9-5-7-17(13-19)23(27)18-8-6-12-26(14-18)15-22-24-20-10-3-4-11-21(20)25-22/h3-5,7,9-11,13,16,18H,6,8,12,14-15H2,1-2H3,(H,24,25)
• InChIKey: JRNPCSWHBDESQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: [1-(1H-benzimidazol-2-ylmethyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.611363
• LogD (pH = 7.4): 3.7864532
• Log P: 3.8730361
• Molar Refractivity: 110.5138 cm^3
• Polarizability: 44.210644 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.61
• LOG S: -4.39
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5