1-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol

• ChemBase ID: 661262
• Molecular Formular: C22H24N2O2S
• Molecular Mass: 380.50316
• Monoisotopic Mass: 380.15584902
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)c1cc2ncsc2cc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc2c(c1)ncs2)CCc1ccccc1
• InChI: InChI=1S/C22H24N2O2S/c25-20(8-6-16-4-2-1-3-5-16)17-10-12-24(13-11-17)22(26)18-7-9-21-19(14-18)23-15-27-21/h1-5,7,9,14-15,17,20,25H,6,8,10-13H2
• InChIKey: XCIPWXLUFZVSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC Traditional name: 1-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• Synonyms: 1-[1-(1,3-benzothiazol-5-ylcarbonyl)-4-piperidinyl]-3-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7075717
• LogD (pH = 7.4): 3.7075944
• Log P: 3.7075946
• Molar Refractivity: 108.1816 cm^3
• Polarizability: 42.600708 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -4.08
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5