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

• ChemBase ID: 827225
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: n1c(sc2c1c(cc(C(=O)N1CC(c3cc(C(=O)O)ccc3)CCC1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N3O3S/c1-12-8-16(10-17-18(12)23-21(22)28-17)19(25)24-7-3-6-15(11-24)13-4-2-5-14(9-13)20(26)27/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H2,22,23)(H,26,27)
• InChIKey: IITQVCBGBDVTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8829172
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3057985
• LogD (pH = 7.4): 0.66413456
• Log P: 3.01944
• Molar Refractivity: 109.1802 cm^3
• Polarizability: 41.747955 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