5-methyl-N-({1-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 330030
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC(CNC(=O)c2noc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1noc(c1)C)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H27N5O3/c1-15-12-19(25-30-15)22(29)23-13-17-6-5-10-26(14-17)21(28)9-11-27-16(2)24-18-7-3-4-8-20(18)27/h3-4,7-8,12,17H,5-6,9-11,13-14H2,1-2H3,(H,23,29)
• InChIKey: CPVQEZGCLGCKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-({1-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-({1-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-methyl-N-({1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-3-piperidinyl}methyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.430818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6165181
• LogD (pH = 7.4): 1.2743114
• Log P: 1.2979637
• Molar Refractivity: 113.1405 cm^3
• Polarizability: 43.6515 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.43
• LOG S: -5.23
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 6