1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 449311
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N1CCC(C(=O)NCc3ncccc3)CC1)c2
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccc2c(c1)ncn2C)NCc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-25-14-24-18-12-16(5-6-19(18)25)21(28)26-10-7-15(8-11-26)20(27)23-13-17-4-2-3-9-22-17/h2-6,9,12,14-15H,7-8,10-11,13H2,1H3,(H,23,27)
• InChIKey: KGVYZBKFWIBUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1-methyl-1,3-benzodiazole-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.057175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77033657
• LogD (pH = 7.4): 0.8580661
• Log P: 0.85928917
• Molar Refractivity: 105.7713 cm^3
• Polarizability: 41.30157 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.82
• LOG S: -1.26
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4