2-{5-[3-(2-phenylethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 737028
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)CC(CCc2ccccc2)CCC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-14-13-26-17-24-21-15-20(10-11-22(21)26)23(28)25-12-4-7-19(16-25)9-8-18-5-2-1-3-6-18/h1-3,5-6,10-11,15,17,19,27H,4,7-9,12-14,16H2
• InChIKey: YDIGAMJNUYJFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2647035
• LogD (pH = 7.4): 3.328456
• Log P: 3.3293507
• Molar Refractivity: 110.9399 cm^3
• Polarizability: 43.394756 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.27
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6