pyridin-2-yl[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol

• ChemBase ID: 444296
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: n1c(sc2c1CCCC2)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H25N3OS/c23-19(16-6-3-4-10-20-16)14-8-11-22(12-9-14)13-18-21-15-5-1-2-7-17(15)24-18/h3-4,6,10,14,19,23H,1-2,5,7-9,11-13H2
• InChIKey: MCINGELYTNOJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-2-yl[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: pyridin-2-yl[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol
• Synonyms: pyridin-2-yl[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80615544
• LogD (pH = 7.4): 2.4066594
• Log P: 2.6841006
• Molar Refractivity: 96.3537 cm^3
• Polarizability: 37.573948 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.552053

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -1.99
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4