N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-ethylpiperidine-4-carboxamide

• ChemBase ID: 629886
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(c2c(CNC(=O)C3CCN(CC3)CC)cccn2)cnc2c1cccc2
• Canonical SMILES: CCN1CCC(CC1)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C21H25N5O/c1-2-25-12-9-16(10-13-25)21(27)23-14-17-6-5-11-22-20(17)26-15-24-18-7-3-4-8-19(18)26/h3-8,11,15-16H,2,9-10,12-14H2,1H3,(H,23,27)
• InChIKey: PEGOXAYDDLEUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-ethylpiperidine-4-carboxamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-ethylpiperidine-4-carboxamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-1-ethyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.589208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1225947
• LogD (pH = 7.4): 0.51681155
• Log P: 2.3059723
• Molar Refractivity: 116.5108 cm^3
• Polarizability: 41.94508 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -3.18
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4