3-{2-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase ID: 546619
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(C(=O)CC2N(C(C)C)CCNC2=O)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2)C(C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)26-12-9-22-21(28)18(26)13-19(27)25-10-7-15(8-11-25)20-23-16-5-3-4-6-17(16)24-20/h3-6,14-15,18H,7-13H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: GFBCFULLDHPVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-isopropylpiperazin-2-one
• Synonyms: 3-{2-[4-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-4-isopropyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.753496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7569483
• LogD (pH = 7.4): 0.792097
• Log P: 0.9331312
• Molar Refractivity: 107.2823 cm^3
• Polarizability: 42.9099 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -2.24
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3