5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 833094
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2ncc(nc2)O)CC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H19N5O2/c1-11-3-2-4-13-16(11)22-17(21-13)12-5-7-23(8-6-12)18(25)14-9-20-15(24)10-19-14/h2-4,9-10,12H,5-8H2,1H3,(H,20,24)(H,21,22)
• InChIKey: FCELJCNBZZGNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.695031
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3496088
• LogD (pH = 7.4): 1.6957014
• Log P: 1.7050824
• Molar Refractivity: 92.727 cm^3
• Polarizability: 36.138424 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -2.33
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 2