1-{[3-(3-carboxyphenyl)piperidin-1-yl]sulfonyl}piperidine-4-carboxylic acid

• ChemBase ID: 764897
• Molecular Formular: C18H24N2O6S
• Molecular Mass: 396.45796
• Monoisotopic Mass: 396.1355075
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H24N2O6S/c21-17(22)13-6-9-19(10-7-13)27(25,26)20-8-2-5-16(12-20)14-3-1-4-15(11-14)18(23)24/h1,3-4,11,13,16H,2,5-10,12H2,(H,21,22)(H,23,24)
• InChIKey: IIQJEHHIGFDWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-carboxyphenyl)piperidin-1-yl]sulfonyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(3-carboxyphenyl)piperidin-1-ylsulfonyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[3-(3-carboxyphenyl)piperidin-1-yl]sulfonyl}piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6522665
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.111671
• LogD (pH = 7.4): -5.3755393
• Log P: 0.98323685
• Molar Refractivity: 98.7751 cm^3
• Polarizability: 38.915726 Å^3
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.55
• LOG S: -2.17
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 3