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

• ChemBase ID: 592712
• Molecular Formular: C25H33N5S
• Molecular Mass: 435.62802
• Monoisotopic Mass: 435.24566708
• SMILES: c12c(nsn1)ccc(c2)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc2c(c1)nsn2)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H33N5S/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: NBQHOPFGTVKGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.170938
• LogD (pH = 7.4): 1.6799785
• Log P: 4.8933063
• Molar Refractivity: 128.7233 cm^3
• Polarizability: 50.88944 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.7
• LOG S: -3.24
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 7