3-(2-methoxyethyl)-1-[2-(thiophen-3-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 683358
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2cscc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)Cc1cscc1)C(=O)O
• InChI: InChI=1S/C15H21NO4S/c1-20-7-5-15(14(18)19)4-2-6-16(11-15)13(17)9-12-3-8-21-10-12/h3,8,10H,2,4-7,9,11H2,1H3,(H,18,19)
• InChIKey: CGGFDTXXOFDUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[2-(thiophen-3-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[2-(thiophen-3-yl)acetyl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-(3-thienylacetyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.794138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6846434
• LogD (pH = 7.4): -1.0901225
• Log P: 1.4678946
• Molar Refractivity: 80.0968 cm^3
• Polarizability: 30.996353 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.6
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6