2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 839319
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5O/c22-19(27)15-11-13-5-3-9-16(13)25-21(15)26-10-4-6-14(12-26)20-23-17-7-1-2-8-18(17)24-20/h1-2,7-8,11,14H,3-6,9-10,12H2,(H2,22,27)(H,23,24)
• InChIKey: SWHCFAYTUKVMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.271011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9067948
• LogD (pH = 7.4): 2.9950643
• Log P: 3.0252492
• Molar Refractivity: 105.1724 cm^3
• Polarizability: 40.35351 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.78
• LOG S: -4.21
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3