[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

• ChemBase ID: 426663
• Molecular Formular: C22H27N3OS
• Molecular Mass: 381.53428
• Monoisotopic Mass: 381.1874835
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H27N3OS/c26-17-22(11-4-8-18-6-2-1-3-7-18)12-5-13-25(16-22)15-19-9-10-20-21(14-19)24-27-23-20/h1-3,6-7,9-10,14,26H,4-5,8,11-13,15-17H2
• InChIKey: BZAVQVAXPIHWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• Synonyms: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-phenylpropyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.317196
• LogD (pH = 7.4): 4.0866084
• Log P: 4.8383503
• Molar Refractivity: 111.7675 cm^3
• Polarizability: 44.16088 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.53
• LOG S: -3.94
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 7