2-{5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 829060
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N1CCC(c3n(ccn3)CC)CC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C20H25N5O2/c1-2-23-10-7-21-19(23)15-5-8-24(9-6-15)20(27)16-3-4-18-17(13-16)22-14-25(18)11-12-26/h3-4,7,10,13-15,26H,2,5-6,8-9,11-12H2,1H3
• InChIKey: COWVKNBRFRPSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-(5-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-benzimidazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1986771
• LogD (pH = 7.4): 0.9141554
• Log P: 0.9458514
• Molar Refractivity: 103.8663 cm^3
• Polarizability: 40.187866 Å^3
• Polar Surface Area: 76.18 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: -0.09
• LOG S: -3.11
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5