2-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)acetic acid

• ChemBase ID: 316326
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(CC(=O)O)CCC2)ccc1
• Canonical SMILES: OC(=O)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N3O3/c26-21(27)14-25-10-4-7-17(13-25)22(28)23-18-8-3-6-15(11-18)20-12-16-5-1-2-9-19(16)24-20/h1-3,5-6,8-9,11-12,17,24H,4,7,10,13-14H2,(H,23,28)(H,26,27)
• InChIKey: FQNVVHLRCQCMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)acetic acid
• IUPAC Traditional name: (3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)acetic acid
• Synonyms: [3-({[3-(1H-indol-2-yl)phenyl]amino}carbonyl)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.49317
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.26735404
• LogD (pH = 7.4): 0.2651161
• Log P: 0.26731545
• Molar Refractivity: 108.6781 cm^3
• Polarizability: 43.73339 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.76
• LOG S: -6.38
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 5