N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 415792
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1CN(C(=O)CC1)CCc1ncccc1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C23H27N5O3/c1-26-19-8-6-16(13-20(19)27(2)23(26)31)14-25-22(30)17-7-9-21(29)28(15-17)12-10-18-5-3-4-11-24-18/h3-6,8,11,13,17H,7,9-10,12,14-15H2,1-2H3,(H,25,30)
• InChIKey: MPIQUQCTJOCPID-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]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6519687
• LogD (pH = 7.4): 0.69535714
• Log P: 0.6959416
• Molar Refractivity: 115.9745 cm^3
• Polarizability: 44.412895 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -4.49
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 6