3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]phenol

• ChemBase ID: 529190
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H24N2O2/c1-14-6-7-20-19(12-14)15(2)21(23-20)22(26)24-10-8-16(9-11-24)17-4-3-5-18(25)13-17/h3-7,12-13,16,23,25H,8-11H2,1-2H3
• InChIKey: NPPIUAFSGSLIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]phenol
• IUPAC Traditional name: 3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]phenol
• Synonyms: 3-{1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454646
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.28442
• LogD (pH = 7.4): 4.280678
• Log P: 4.284468
• Molar Refractivity: 104.7427 cm^3
• Polarizability: 40.600323 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.72
• LOG S: -3.48
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2