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

• ChemBase ID: 424997
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C20H25N5O2/c26-12-11-24-15-22-18-13-16(4-5-19(18)24)20(27)25-8-2-1-3-17(25)6-9-23-10-7-21-14-23/h4-5,7,10,13-15,17,26H,1-3,6,8-9,11-12H2
• InChIKey: LEFVBDSBRILKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37094435
• LogD (pH = 7.4): 0.8985457
• Log P: 0.96809036
• Molar Refractivity: 103.6474 cm^3
• Polarizability: 40.269238 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -3.25
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6