3-(cyclopropylmethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 689685
• Molecular Formular: C16H21NO3S
• Molecular Mass: 307.40784
• Monoisotopic Mass: 307.12421454
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC3CC3)CCC2)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C16H21NO3S/c1-11-7-13(9-21-11)14(18)17-6-2-5-16(10-17,15(19)20)8-12-3-4-12/h7,9,12H,2-6,8,10H2,1H3,(H,19,20)
• InChIKey: ZMOARPXHFGQINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-[(5-methyl-3-thienyl)carbonyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.673671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3091502
• LogD (pH = 7.4): 0.5313231
• Log P: 3.195004
• Molar Refractivity: 81.7692 cm^3
• Polarizability: 31.109205 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.57
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4