(2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 473345
• Molecular Formular: C25H33N5O
• Molecular Mass: 419.56242
• Monoisotopic Mass: 419.2685107
• SMILES: c12c(CN(CC3CN(C4CCCCC4)CCC3)Cc3cnccc3)cccc1non2
• Canonical SMILES: C1CCC(CC1)N1CCCC(C1)CN(Cc1cccc2c1non2)Cc1cccnc1
• InChI: InChI=1S/C25H33N5O/c1-2-10-23(11-3-1)30-14-6-8-21(18-30)17-29(16-20-7-5-13-26-15-20)19-22-9-4-12-24-25(22)28-31-27-24/h4-5,7,9,12-13,15,21,23H,1-3,6,8,10-11,14,16-19H2
• InChIKey: ZEEGFTAXBWFINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1533065
• LogD (pH = 7.4): 0.8458804
• Log P: 4.0997
• Molar Refractivity: 124.3177 cm^3
• Polarizability: 49.066418 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: -2.36
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 7