N-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase ID: 460151
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Cn1c(CN2CCCC(C2)CNS(=O)(=O)Cc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C22H28N4O2S/c1-25-21-12-6-5-11-20(21)24-22(25)16-26-13-7-10-19(15-26)14-23-29(27,28)17-18-8-3-2-4-9-18/h2-6,8-9,11-12,19,23H,7,10,13-17H2,1H3
• InChIKey: AZAUCBDYKLEZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-({1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• Synonyms: N-({1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.613863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9744712
• LogD (pH = 7.4): 2.2778633
• Log P: 2.4016263
• Molar Refractivity: 115.6171 cm^3
• Polarizability: 46.841934 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.68
• LOG S: -4.4
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6