1-[2-({[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 451692
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: n1c([nH]c2c1cccc2)CCNCc1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H32N4O2/c29-20(17-28-14-6-1-7-15-28)18-30-23-11-5-2-8-19(23)16-25-13-12-24-26-21-9-3-4-10-22(21)27-24/h2-5,8-11,20,25,29H,1,6-7,12-18H2,(H,26,27)
• InChIKey: DYAGXYLMTUTMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-({[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[2-({[2-(1H-benzimidazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.428899
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5199127
• LogD (pH = 7.4): -0.020756137
• Log P: 2.9335096
• Molar Refractivity: 119.4423 cm^3
• Polarizability: 48.066822 Å^3
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.2
• LOG S: -3.52
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 10