2-{2-[(1-carbamoylpiperidin-3-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 522548
• Molecular Formular: C14H20N4O4S
• Molecular Mass: 340.398
• Monoisotopic Mass: 340.12052614
• SMILES: c1(c(nc(s1)CCNC(=O)C1CN(C(=O)N)CCC1)C)C(=O)O
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1sc(c(n1)C)C(=O)O
• InChI: InChI=1S/C14H20N4O4S/c1-8-11(13(20)21)23-10(17-8)4-5-16-12(19)9-3-2-6-18(7-9)14(15)22/h9H,2-7H2,1H3,(H2,15,22)(H,16,19)(H,20,21)
• InChIKey: XWKCURRGXJCICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1-carbamoylpiperidin-3-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-{2-[(1-carbamoylpiperidin-3-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-[2-({[1-(aminocarbonyl)-3-piperidinyl]carbonyl}amino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0443845
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0813377
• LogD (pH = 7.4): -4.125462
• Log P: -0.6558926
• Molar Refractivity: 83.362 cm^3
• Polarizability: 31.815712 Å^3
• Polar Surface Area: 125.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.92
• LOG S: -2.21
• Polar Surface Area: 125.62 Å^2
• Rotatable Bonds: 5