(1S,2S)-2-{[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino}cyclohexan-1-ol

• ChemBase ID: 738366
• Molecular Formular: C18H24ClN3OS
• Molecular Mass: 365.92066
• Monoisotopic Mass: 365.13286108
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(N[C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1NC1CCN(CC1)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C18H24ClN3OS/c19-12-5-6-15-17(11-12)24-18(21-15)22-9-7-13(8-10-22)20-14-3-1-2-4-16(14)23/h5-6,11,13-14,16,20,23H,1-4,7-10H2/t14-,16-/m0/s1
• InChIKey: PKPPKLMNCMJLJW-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-{[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino}cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-{[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.604313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65091455
• LogD (pH = 7.4): 1.2228175
• Log P: 3.8779354
• Molar Refractivity: 98.3675 cm^3
• Polarizability: 39.560497 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -3.32
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3