1-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 465936
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCC1(N3CCCCC3)CCCCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H30N4O/c1-24-16-23-18-14-17(8-9-19(18)24)20(26)22-15-21(10-4-2-5-11-21)25-12-6-3-7-13-25/h8-9,14,16H,2-7,10-13,15H2,1H3,(H,22,26)
• InChIKey: GMAXJAYFJDTKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.634026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2627503
• LogD (pH = 7.4): 1.1749986
• Log P: 3.1495464
• Molar Refractivity: 104.9052 cm^3
• Polarizability: 41.424328 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.35
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4