1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 407705
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O)C
• InChI: InChI=1S/C18H27N3O3S/c1-5-19-17-20-13(4)14(25-17)15(22)21-10-6-8-18(11-21,16(23)24)9-7-12(2)3/h7H,5-6,8-11H2,1-4H3,(H,19,20)(H,23,24)
• InChIKey: AXYXRPFOHWHTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4922547
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6554346
• LogD (pH = 7.4): -0.11164378
• Log P: 2.7078547
• Molar Refractivity: 100.86 cm^3
• Polarizability: 37.38399 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -3.71
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6