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

• ChemBase ID: 487530
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: n1c([nH]c2c1cccc2)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H29N5/c1-2-7-19(8-3-1)27-13-15-28(16-14-27)20-9-6-12-26(17-20)18-23-24-21-10-4-5-11-22(21)25-23/h1-5,7-8,10-11,20H,6,9,12-18H2,(H,24,25)
• InChIKey: WSTDSZTVCKMECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56831694
• LogD (pH = 7.4): 2.4176204
• Log P: 3.496516
• Molar Refractivity: 114.6171 cm^3
• Polarizability: 45.466354 Å^3
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -3.54
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 4