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

• ChemBase ID: 479372
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1CN(C(=O)CC1)Cc1ncccc1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C22H25N5O3/c1-25-18-8-6-15(11-19(18)26(2)22(25)30)12-24-21(29)16-7-9-20(28)27(13-16)14-17-5-3-4-10-23-17/h3-6,8,10-11,16H,7,9,12-14H2,1-2H3,(H,24,29)
• InChIKey: MWBUSPSGMUJAPE-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-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44124258
• LogD (pH = 7.4): 0.45870134
• Log P: 0.45892888
• Molar Refractivity: 111.2751 cm^3
• Polarizability: 42.574604 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -4.01
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 5