N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-cyclohexylpiperidine-4-carboxamide

• ChemBase ID: 758731
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O/c26-21(16-11-14-25(15-12-16)17-6-2-1-3-7-17)22-13-10-20-23-18-8-4-5-9-19(18)24-20/h4-5,8-9,16-17H,1-3,6-7,10-15H2,(H,22,26)(H,23,24)
• InChIKey: CHPFMCIIVPGLIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-cyclohexylpiperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-cyclohexylpiperidine-4-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.814351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89504755
• LogD (pH = 7.4): 0.154158
• Log P: 2.6931934
• Molar Refractivity: 103.6526 cm^3
• Polarizability: 41.726055 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -4.51
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5