4-[1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 642466
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: n1c(sc2c1c(cc(C(=O)N1CC(c3ccc(C(=O)O)cc3)CCC1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H21N3O3S/c1-12-9-16(10-17-18(12)23-21(22)28-17)19(25)24-8-2-3-15(11-24)13-4-6-14(7-5-13)20(26)27/h4-7,9-10,15H,2-3,8,11H2,1H3,(H2,22,23)(H,26,27)
• InChIKey: DQUBSTWXNBIBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-{1-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.901022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3297808
• LogD (pH = 7.4): 0.6795585
• Log P: 3.0306504
• Molar Refractivity: 109.1802 cm^3
• Polarizability: 41.747917 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.48
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 3