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

• ChemBase ID: 470102
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H22N4O/c1-15-22-17-9-2-3-10-19(17)24(15)14-20(25)23-13-7-5-11-18(23)16-8-4-6-12-21-16/h2-4,6,8-10,12,18H,5,7,11,13-14H2,1H3
• InChIKey: XMVFPRCDRMAQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methyl-1,3-benzodiazol-1-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 2-methyl-1-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7226948
• LogD (pH = 7.4): 2.3545654
• Log P: 2.3752327
• Molar Refractivity: 95.8269 cm^3
• Polarizability: 38.484844 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -2.7
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3