2-[5-(3-benzoylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol

• ChemBase ID: 847311
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-12-11-25-15-23-19-13-17(8-9-20(19)25)22(28)24-10-4-7-18(14-24)21(27)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,15,18,26H,4,7,10-12,14H2
• InChIKey: PNISLWFEPVZSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-benzoylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(3-benzoylpiperidine-1-carbonyl)-1,3-benzodiazol-1-yl]ethanol
• Synonyms: (1-{[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]carbonyl}-3-piperidinyl)(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.408401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0097194
• LogD (pH = 7.4): 2.0734334
• Log P: 2.0743277
• Molar Refractivity: 107.0743 cm^3
• Polarizability: 41.666122 Å^3
• Polar Surface Area: 75.43 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: 1.17
• LOG S: -2.95
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5