N3-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 321691
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)C2CN(C(=O)N)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H29N5O2/c22-21(28)26-11-3-4-16(13-26)20(27)23-12-14-7-9-15(10-8-14)19-24-17-5-1-2-6-18(17)25-19/h1-2,5-6,14-16H,3-4,7-13H2,(H2,22,28)(H,23,27)(H,24,25)
• InChIKey: SXFXARWDLGXQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.403726
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.08201
• LogD (pH = 7.4): 1.6547937
• Log P: 1.672212
• Molar Refractivity: 106.6332 cm^3
• Polarizability: 42.439407 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.59
• LOG S: -2.5
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4