5-(4-aminopiperidine-1-carbonyl)-3-methyl-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 746551
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(=O)n(c2c(n1C)cc(C(=O)N1CCC(CC1)N)cc2)CCc1ccccc1
• Canonical SMILES: NC1CCN(CC1)C(=O)c1ccc2c(c1)n(C)c(=O)n2CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-24-20-15-17(21(27)25-12-10-18(23)11-13-25)7-8-19(20)26(22(24)28)14-9-16-5-3-2-4-6-16/h2-8,15,18H,9-14,23H2,1H3
• InChIKey: ATSIMHRWJCDLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-aminopiperidine-1-carbonyl)-3-methyl-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(4-aminopiperidine-1-carbonyl)-3-methyl-1-(2-phenylethyl)-1,3-benzodiazol-2-one
• Synonyms: 5-[(4-aminopiperidin-1-yl)carbonyl]-3-methyl-1-(2-phenylethyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2601137
• LogD (pH = 7.4): -0.69117194
• Log P: 1.7577127
• Molar Refractivity: 109.8478 cm^3
• Polarizability: 41.711914 Å^3
• Polar Surface Area: 69.88 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: 1.58
• LOG S: -3.85
• Polar Surface Area: 73.26 Å^2
• Rotatable Bonds: 4