1-{[1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 493622
• Molecular Formular: C18H19N5O3S
• Molecular Mass: 385.44016
• Monoisotopic Mass: 385.12086049
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2cc3sc(nc3cc2)C)CCC1)C(=O)O
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C18H19N5O3S/c1-11-19-14-5-4-13(7-16(14)27-11)17(24)22-6-2-3-12(8-22)9-23-10-15(18(25)26)20-21-23/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,25,26)
• InChIKey: BMEULLAZIAJRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.169494
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5004652
• LogD (pH = 7.4): -1.5341818
• Log P: 1.5062908
• Molar Refractivity: 110.826 cm^3
• Polarizability: 38.465855 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -3.62
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4