(2,1,3-benzoxadiazol-5-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 711424
• Molecular Formular: C25H33N5O
• Molecular Mass: 419.56242
• Monoisotopic Mass: 419.2685107
• SMILES: c12c(non1)ccc(c2)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc2c(c1)non2)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H33N5O/c1-2-8-23(9-3-1)30-13-5-7-22(19-30)18-29(17-21-6-4-12-26-15-21)16-20-10-11-24-25(14-20)28-31-27-24/h4,6,10-12,14-15,22-23H,1-3,5,7-9,13,16-19H2
• InChIKey: HOTPJMJTTJXBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9160914
• LogD (pH = 7.4): 0.90339625
• Log P: 4.0997
• Molar Refractivity: 124.3177 cm^3
• Polarizability: 49.06529 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.48
• LOG S: -2.48
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 7