3-[1-(1H-indol-4-ylmethyl)piperidin-2-yl]propanoic acid

• ChemBase ID: 629386
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: N1(Cc2c3c([nH]cc3)ccc2)C(CCC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CCC1CCCCN1Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H22N2O2/c20-17(21)8-7-14-5-1-2-11-19(14)12-13-4-3-6-16-15(13)9-10-18-16/h3-4,6,9-10,14,18H,1-2,5,7-8,11-12H2,(H,20,21)
• InChIKey: NICDWKALXHPEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-indol-4-ylmethyl)piperidin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(1H-indol-4-ylmethyl)piperidin-2-yl]propanoic acid
• Synonyms: 3-[1-(1H-indol-4-ylmethyl)piperidin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2334557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1776826
• LogD (pH = 7.4): 0.19594875
• Log P: 0.19583143
• Molar Refractivity: 83.0384 cm^3
• Polarizability: 33.424805 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.43
• LOG S: -5.43
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5