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

• ChemBase ID: 404629
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: c12c(non1)ccc(c2)CNCc1cc(OCC(CN2CCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCc1ccc2c(c1)non2
• InChI: InChI=1S/C23H30N4O4/c1-29-22-8-6-18(14-24-13-17-5-7-20-21(11-17)26-31-25-20)12-23(22)30-16-19(28)15-27-9-3-2-4-10-27/h5-8,11-12,19,24,28H,2-4,9-10,13-16H2,1H3
• InChIKey: OUTSROYJPKPMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078935
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.4111536
• LogD (pH = 7.4): -0.097329035
• Log P: 2.5294237
• Molar Refractivity: 119.0454 cm^3
• Polarizability: 47.11156 Å^3
• Polar Surface Area: 92.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.42
• LOG S: -2.6
• Polar Surface Area: 92.88 Å^2
• Rotatable Bonds: 9