3-(cyclopropylmethyl)-1-[3-(methylsulfanyl)propyl]piperidine-3-carboxylic acid

• ChemBase ID: 470397
• Molecular Formular: C14H25NO2S
• Molecular Mass: 271.4188
• Monoisotopic Mass: 271.16060005
• SMILES: C1(C(=O)O)(CN(CCCSC)CCC1)CC1CC1
• Canonical SMILES: CSCCCN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C14H25NO2S/c1-18-9-3-8-15-7-2-6-14(11-15,13(16)17)10-12-4-5-12/h12H,2-11H2,1H3,(H,16,17)
• InChIKey: FHWHMJLDXIMMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-[3-(methylsulfanyl)propyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-[3-(methylsulfanyl)propyl]piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-[3-(methylthio)propyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8874764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.043406352
• LogD (pH = 7.4): -0.03517661
• Log P: -0.035137948
• Molar Refractivity: 76.5027 cm^3
• Polarizability: 30.154814 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -5.74
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7