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

• ChemBase ID: 855538
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: n1c([nH]c2c1cccc2)CCNCc1cc(OCC(CN2CCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H34N4O3/c1-31-23-10-9-19(15-24(23)32-18-20(30)17-29-13-5-2-6-14-29)16-26-12-11-25-27-21-7-3-4-8-22(21)28-25/h3-4,7-10,15,20,26,30H,2,5-6,11-14,16-18H2,1H3,(H,27,28)
• InChIKey: WYHGOGDBRQMSSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.7235208
• LogD (pH = 7.4): -0.41873056
• Log P: 2.7758384
• Molar Refractivity: 125.9055 cm^3
• Polarizability: 50.56566 Å^3
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 12.429039

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.94
• LOG S: -3.59
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 10