3-[(3R,4S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase ID: 852375
• Molecular Formular: C17H24ClN3OS
• Molecular Mass: 353.90996
• Monoisotopic Mass: 353.13286108
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C17H24ClN3OS/c1-20(2)15-7-8-21(11-12(15)4-3-9-22)17-19-14-6-5-13(18)10-16(14)23-17/h5-6,10,12,15,22H,3-4,7-9,11H2,1-2H3/t12-,15+/m1/s1
• InChIKey: HIQHYFKIIVWTIG-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.005065059
• LogD (pH = 7.4): 0.88807756
• Log P: 3.4683988
• Molar Refractivity: 96.8336 cm^3
• Polarizability: 38.446747 Å^3
• Polar Surface Area: 39.6 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: 2.44
• LOG S: -2.86
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5