1-[3-oxo-3-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 329000
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C24H30N4O2/c1-17(2)18-9-11-19(12-10-18)25-20-6-5-14-27(16-20)23(29)13-15-28-22-8-4-3-7-21(22)26-24(28)30/h3-4,7-12,17,20,25H,5-6,13-16H2,1-2H3,(H,26,30)
• InChIKey: JKEHYPYOAGMVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-oxo-3-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(3-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-oxopropyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(3-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-3-oxopropyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.461943
• LogD (pH = 7.4): 3.5299456
• Log P: 3.530887
• Molar Refractivity: 121.1951 cm^3
• Polarizability: 45.15151 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.9
• LOG S: -6.01
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 5