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

• ChemBase ID: 639053
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)C2(CCN(CC2)C)O)CC1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O2/c1-25-12-10-21(27,11-13-25)20(26)22-14-15-6-8-16(9-7-15)19-23-17-4-2-3-5-18(17)24-19/h2-5,15-16,27H,6-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: TYESIIDKDXVVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.238189
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7848291
• LogD (pH = 7.4): 0.55556035
• Log P: 1.5740352
• Molar Refractivity: 105.3061 cm^3
• Polarizability: 42.24591 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.27
• LOG S: -2.99
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4