3-{2-[1-(1H-indole-6-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 364292
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)c1cc2[nH]ccc2cc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H24N2O2/c25-20-6-3-4-16(14-20)7-10-19-5-1-2-13-24(19)22(26)18-9-8-17-11-12-23-21(17)15-18/h3-4,6,8-9,11-12,14-15,19,23,25H,1-2,5,7,10,13H2
• InChIKey: NWCXFTSFQHINQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(1H-indole-6-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 3-{2-[1-(1H-indole-6-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 3-{2-[1-(1H-indol-6-ylcarbonyl)-2-piperidinyl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465648
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.434224
• LogD (pH = 7.4): 4.4305754
• Log P: 4.4342713
• Molar Refractivity: 103.778 cm^3
• Polarizability: 40.75618 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.14
• LOG S: -3.84
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4