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

• ChemBase ID: 847888
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)C2N(C)CCCC2)CC1
• Canonical SMILES: CN1CCCCC1C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O/c1-25-13-5-4-8-19(25)21(26)22-14-15-9-11-16(12-10-15)20-23-17-6-2-3-7-18(17)24-20/h2-3,6-7,15-16,19H,4-5,8-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: YUCCQKMGFHWJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.403873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30431417
• LogD (pH = 7.4): 2.5866067
• Log P: 3.0901508
• Molar Refractivity: 103.4293 cm^3
• Polarizability: 41.644974 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.89
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4