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

• ChemBase ID: 650082
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2ncc(nc2)O)CCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H19N5O2/c1-11-4-2-6-13-16(11)22-17(21-13)12-5-3-7-23(10-12)18(25)14-8-20-15(24)9-19-14/h2,4,6,8-9,12H,3,5,7,10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: OXBXIIBZGUQAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.694424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5192331
• LogD (pH = 7.4): 1.8520232
• Log P: 1.8609898
• Molar Refractivity: 92.573 cm^3
• Polarizability: 36.138348 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: 0.82
• LOG S: -2.36
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 2