1-(1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 443501
• Molecular Formular: C19H18ClN5O
• Molecular Mass: 367.83212
• Monoisotopic Mass: 367.1199879
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(c2nc3c(c(c2)Cl)cc[nH]3)CC1
• Canonical SMILES: Clc1cc(nc2c1cc[nH]2)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H18ClN5O/c20-14-11-17(23-18-13(14)5-8-21-18)24-9-6-12(7-10-24)25-16-4-2-1-3-15(16)22-19(25)26/h1-5,8,11-12H,6-7,9-10H2,(H,21,23)(H,22,26)
• InChIKey: XRVHXPGNPRZZEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88541
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5011606
• LogD (pH = 7.4): 3.5546584
• Log P: 3.555389
• Molar Refractivity: 103.0608 cm^3
• Polarizability: 38.501312 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.97
• LOG S: -4.42
• Polar Surface Area: 69.71 Å^2
• Rotatable Bonds: 2