3-(cyclopropylmethyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 767081
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(C(=O)O)(CC2CC2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C15H21N3O3S/c1-16-14-17-11(8-22-14)12(19)18-6-2-5-15(9-18,13(20)21)7-10-3-4-10/h8,10H,2-7,9H2,1H3,(H,16,17)(H,20,21)
• InChIKey: MWFBIWJMTMFXCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2421994
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69111496
• LogD (pH = 7.4): -1.034232
• Log P: 1.9703724
• Molar Refractivity: 84.1106 cm^3
• Polarizability: 31.510015 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -3.1
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5