3-(2-methyl-1H-1,3-benzodiazol-1-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 675979
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-16-23-18-9-2-3-10-20(18)24(16)15-12-21(26)25-14-7-5-11-19(25)17-8-4-6-13-22-17/h2-4,6,8-10,13,19H,5,7,11-12,14-15H2,1H3
• InChIKey: QKJDHINQOGYPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-1,3-benzodiazol-1-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-methyl-1,3-benzodiazol-1-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-methyl-1-[3-oxo-3-(2-pyridin-2-ylpiperidin-1-yl)propyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9165262
• LogD (pH = 7.4): 2.5884137
• Log P: 2.6122453
• Molar Refractivity: 100.5263 cm^3
• Polarizability: 40.330387 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -2.91
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4