1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 618620
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)CCc2cn(nc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2C)CCc1cnn(c1)C
• InChI: InChI=1S/C20H25N5O/c1-14-5-3-7-17-19(14)23-20(22-17)16-6-4-10-25(13-16)18(26)9-8-15-11-21-24(2)12-15/h3,5,7,11-12,16H,4,6,8-10,13H2,1-2H3,(H,22,23)
• InChIKey: QWWIAJPGSJHSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• Synonyms: 4-methyl-2-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.237628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1303513
• LogD (pH = 7.4): 2.4653792
• Log P: 2.4721863
• Molar Refractivity: 112.5202 cm^3
• Polarizability: 39.783875 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.64