5-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 326537
• Molecular Formular: C22H26N4OS
• Molecular Mass: 394.53304
• Monoisotopic Mass: 394.18273247
• SMILES: n1c(sc2c1cc(C(=O)N1CC(Nc3ccc(cc3)C(C)C)CCC1)cc2)N
• Canonical SMILES: Nc1nc2c(s1)ccc(c2)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H26N4OS/c1-14(2)15-5-8-17(9-6-15)24-18-4-3-11-26(13-18)21(27)16-7-10-20-19(12-16)25-22(23)28-20/h5-10,12,14,18,24H,3-4,11,13H2,1-2H3,(H2,23,25)
• InChIKey: PPXMXRUNGMAMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}-1,3-benzothiazol-2-amine
• Synonyms: 5-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.232038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.145675
• LogD (pH = 7.4): 4.2503667
• Log P: 4.251861
• Molar Refractivity: 115.859 cm^3
• Polarizability: 44.245815 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.39
• LOG S: -5.89
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3