1-[1-(3-phenylpiperidin-1-yl)propan-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 319882
• Molecular Formular: C21H25N3
• Molecular Mass: 319.4433
• Monoisotopic Mass: 319.20484782
• SMILES: n1(cnc2c1cccc2)C(CN1CC(c2ccccc2)CCC1)C
• Canonical SMILES: CC(n1cnc2c1cccc2)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H25N3/c1-17(24-16-22-20-11-5-6-12-21(20)24)14-23-13-7-10-19(15-23)18-8-3-2-4-9-18/h2-6,8-9,11-12,16-17,19H,7,10,13-15H2,1H3
• InChIKey: QFKDUXSSMSKSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-phenylpiperidin-1-yl)propan-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[1-(3-phenylpiperidin-1-yl)propan-2-yl]-1,3-benzodiazole
• Synonyms: 1-[1-methyl-2-(3-phenyl-1-piperidinyl)ethyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68145937
• LogD (pH = 7.4): 1.9946139
• Log P: 4.2675424
• Molar Refractivity: 99.0117 cm^3
• Polarizability: 39.723206 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.63
• LOG S: -4.37
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4