4-hydroxy-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 681809
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C18H22N2O4/c1-10-8-11(2)14-13(9-10)12(3)15(19-14)16(21)20-6-4-18(24,5-7-20)17(22)23/h8-9,19,24H,4-7H2,1-3H3,(H,22,23)
• InChIKey: JBJXKSIRJJBTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.793204
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.14569047
• LogD (pH = 7.4): -1.4110376
• Log P: 1.8544556
• Molar Refractivity: 90.8661 cm^3
• Polarizability: 35.12036 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.16
• LOG S: -3.06
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 2