1-[2-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 660950
• Molecular Formular: C24H31FN4O2
• Molecular Mass: 426.5269432
• Monoisotopic Mass: 426.24310447
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1c(OCC(CN2CCCCC2)O)cccc1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1ccccc1OCC(CN1CCCCC1)O
• InChI: InChI=1S/C24H31FN4O2/c1-28(16-24-26-21-10-9-19(25)13-22(21)27-24)14-18-7-3-4-8-23(18)31-17-20(30)15-29-11-5-2-6-12-29/h3-4,7-10,13,20,30H,2,5-6,11-12,14-17H2,1H3,(H,26,27)
• InChIKey: CJFVRQPIEJTPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-({[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-(2-{[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}phenoxy)-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.082112
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8885768
• LogD (pH = 7.4): 1.7595764
• Log P: 3.2222466
• Molar Refractivity: 120.254 cm^3
• Polarizability: 47.76118 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.78
• LOG S: -3.22
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 9