N-{2-cyclobutyl-1-methyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}oxolane-2-carboxamide

• ChemBase ID: 749512
• Molecular Formular: C28H33N5O3
• Molecular Mass: 487.59332
• Monoisotopic Mass: 487.25833994
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N1CCC(CC1)c1ccncc1)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C28H33N5O3/c1-32-25-22(30-26(32)20-4-2-5-20)16-21(17-23(25)31-27(34)24-6-3-15-36-24)28(35)33-13-9-19(10-14-33)18-7-11-29-12-8-18/h7-8,11-12,16-17,19-20,24H,2-6,9-10,13-15H2,1H3,(H,31,34)
• InChIKey: VFWMVVVHCVVFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-cyclobutyl-1-methyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{2-cyclobutyl-3-methyl-6-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1,3-benzodiazol-4-yl}oxolane-2-carboxamide
• Synonyms: N-(2-cyclobutyl-1-methyl-5-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-1H-benzimidazol-7-yl)tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.596456
• LogD (pH = 7.4): 2.8593898
• Log P: 2.8634615
• Molar Refractivity: 138.4093 cm^3
• Polarizability: 53.340523 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.64
• LOG S: -6.87
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5