1-cyclohexyl-3-(cyclopropylmethyl)-5-(piperazine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 672951
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1CCNCC1)c2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)N1CCNCC1
• InChI: InChI=1S/C22H30N4O2/c27-21(24-12-10-23-11-13-24)17-8-9-19-20(14-17)25(15-16-6-7-16)22(28)26(19)18-4-2-1-3-5-18/h8-9,14,16,18,23H,1-7,10-13,15H2
• InChIKey: KDAOWLVRVPJKQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(piperazine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(piperazine-1-carbonyl)-1,3-benzodiazol-2-one
• Synonyms: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(piperazin-1-ylcarbonyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30330873
• LogD (pH = 7.4): 2.0171988
• Log P: 2.57732
• Molar Refractivity: 108.81 cm^3
• Polarizability: 41.714153 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -4.66
• Polar Surface Area: 59.27 Å^2
• Rotatable Bonds: 4