[(1-cyclohexylpiperidin-3-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 731830
• Molecular Formular: C26H34FN5
• Molecular Mass: 435.5800632
• Monoisotopic Mass: 435.27982433
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C26H34FN5/c27-22-10-11-24-25(14-22)30-26(29-24)19-31(16-20-6-4-12-28-15-20)17-21-7-5-13-32(18-21)23-8-2-1-3-9-23/h4,6,10-12,14-15,21,23H,1-3,5,7-9,13,16-19H2,(H,29,30)
• InChIKey: KIEATNDYXTUZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclohexylpiperidin-3-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclohexylpiperidin-3-yl)methyl][(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclohexyl-3-piperidinyl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.213039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2347825
• LogD (pH = 7.4): 1.1920509
• Log P: 3.8755178
• Molar Refractivity: 126.6948 cm^3
• Polarizability: 50.38159 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.34
• LOG S: -3.89
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7