2-(4-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)acetic acid

• ChemBase ID: 507307
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(CC(=O)O)CC2)ccc1
• Canonical SMILES: OC(=O)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N3O3/c26-21(27)14-25-10-8-15(9-11-25)22(28)23-18-6-3-5-16(12-18)20-13-17-4-1-2-7-19(17)24-20/h1-7,12-13,15,24H,8-11,14H2,(H,23,28)(H,26,27)
• InChIKey: BFUGNMOZSKENOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)acetic acid
• Synonyms: [4-({[3-(1H-indol-2-yl)phenyl]amino}carbonyl)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2664163
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.11132206
• LogD (pH = 7.4): 0.10818422
• Log P: 0.111304194
• Molar Refractivity: 108.8321 cm^3
• Polarizability: 43.7334 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: 3.15
• LOG S: -6.71
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 5