3-[1-(4-chloro-1H-indole-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 388055
• Molecular Formular: C21H19ClN2O3
• Molecular Mass: 382.84016
• Monoisotopic Mass: 382.10842016
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2Cl)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H19ClN2O3/c22-17-7-2-8-18-16(17)11-19(23-18)20(25)24-9-3-6-15(12-24)13-4-1-5-14(10-13)21(26)27/h1-2,4-5,7-8,10-11,15,23H,3,6,9,12H2,(H,26,27)
• InChIKey: UJKPNUOKPYKTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-chloro-1H-indole-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(4-chloro-1H-indole-2-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(4-chloro-1H-indol-2-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4305744
• LogD (pH = 7.4): 0.7656561
• Log P: 3.9007719
• Molar Refractivity: 104.6634 cm^3
• Polarizability: 40.639454 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.82
• LOG S: -4.4
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3