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

• ChemBase ID: 672005
• Molecular Formular: C23H30N4O2S
• Molecular Mass: 426.5749
• Monoisotopic Mass: 426.20894722
• SMILES: c12c(nsn1)ccc(c2)CN(Cc1c(OCC(CN2CCCCC2)O)cccc1)C
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C23H30N4O2S/c1-26(14-18-9-10-21-22(13-18)25-30-24-21)15-19-7-3-4-8-23(19)29-17-20(28)16-27-11-5-2-6-12-27/h3-4,7-10,13,20,28H,2,5-6,11-12,14-17H2,1H3
• InChIKey: ABGWFNRSEHWNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079105
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4244566
• LogD (pH = 7.4): 1.9597737
• Log P: 3.8637493
• Molar Refractivity: 122.2825 cm^3
• Polarizability: 48.26216 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.98
• LOG S: -2.56
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 9