N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase ID: 738528
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1ccc(cc1)C1CNCCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C22H26N4O2/c1-25-19-10-5-15(12-20(19)26(2)22(25)28)13-24-21(27)17-8-6-16(7-9-17)18-4-3-11-23-14-18/h5-10,12,18,23H,3-4,11,13-14H2,1-2H3,(H,24,27)
• InChIKey: DYOACDRZEMAEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-4-(piperidin-3-yl)benzamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093433
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0011579
• LogD (pH = 7.4): -0.2896935
• Log P: 2.2172163
• Molar Refractivity: 110.1583 cm^3
• Polarizability: 41.629536 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -4.11
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 4