1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 729188
• Molecular Formular: C18H25NO4S
• Molecular Mass: 351.4604
• Monoisotopic Mass: 351.15042929
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1ccc(cc1)SCCO)C(=O)O
• InChI: InChI=1S/C18H25NO4S/c1-2-8-18(17(22)23)9-3-10-19(13-18)16(21)14-4-6-15(7-5-14)24-12-11-20/h4-7,20H,2-3,8-13H2,1H3,(H,22,23)
• InChIKey: HXKXXXQEZURMPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-{4-[(2-hydroxyethyl)thio]benzoyl}-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.098734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2088816
• LogD (pH = 7.4): -0.4758999
• Log P: 2.6238377
• Molar Refractivity: 96.1151 cm^3
• Polarizability: 36.885914 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.57
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 7