1-(5-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 353818
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H34N4O3/c1-28(17-25-26-21-8-4-5-9-22(21)27-25)15-19-10-11-23(31-2)24(14-19)32-18-20(30)16-29-12-6-3-7-13-29/h4-5,8-11,14,20,30H,3,6-7,12-13,15-18H2,1-2H3,(H,26,27)
• InChIKey: MBFNWWLKOYYCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480065
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5088412
• LogD (pH = 7.4): 1.4782599
• Log P: 2.9218736
• Molar Refractivity: 126.5008 cm^3
• Polarizability: 50.64523 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.3
• LOG S: -2.86
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 9