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

• ChemBase ID: 318818
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)N1CCOCC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H30N4O3/c27-21(26-13-15-29-16-14-26)7-5-17-9-11-25(12-10-17)22(28)8-6-20-23-18-3-1-2-4-19(18)24-20/h1-4,17H,5-16H2,(H,23,24)
• InChIKey: UOOUXQZDNXTSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-{4-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-{4-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one
• Synonyms: 2-(3-{4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}-3-oxopropyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74233586
• LogD (pH = 7.4): 0.9720293
• Log P: 0.9760308
• Molar Refractivity: 110.1662 cm^3
• Polarizability: 43.916985 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -3.5
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6