4-(1H-1,3-benzodiazol-1-yl)-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 405696
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: n1(C2(C(=O)O)CCN(c3c(N4CCCC4)nccn3)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccnc1N1CCCC1)n1cnc2c1cccc2
• InChI: InChI=1S/C21H24N6O2/c28-20(29)21(27-15-24-16-5-1-2-6-17(16)27)7-13-26(14-8-21)19-18(22-9-10-23-19)25-11-3-4-12-25/h1-2,5-6,9-10,15H,3-4,7-8,11-14H2,(H,28,29)
• InChIKey: BRIXOOMVHBGZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-benzimidazol-1-yl)-1-(3-pyrrolidin-1-ylpyrazin-2-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5910397
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0071156
• LogD (pH = 7.4): -0.46222353
• Log P: 1.1707492
• Molar Refractivity: 110.222 cm^3
• Polarizability: 42.194374 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -3.57
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4