4-(1H-indol-6-yl)-1-methylpiperidin-4-ol

• ChemBase ID: 813029
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: C1(CCN(CC1)C)(O)c1ccc2cc[nH]c2c1
• Canonical SMILES: CN1CCC(CC1)(O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C14H18N2O/c1-16-8-5-14(17,6-9-16)12-3-2-11-4-7-15-13(11)10-12/h2-4,7,10,15,17H,5-6,8-9H2,1H3
• InChIKey: ZXYXBPUYUUKOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-6-yl)-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-(1H-indol-6-yl)-1-methylpiperidin-4-ol
• Synonyms: 4-(1H-INDOL-6-YL)-1-METHYL-PIPERIDIN-4-OL

Database IDs

• CAS Number: 321744-84-7

CALCULATED PROPERTIES

• Acid pKa: 13.93888
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6629314
• LogD (pH = 7.4): 0.07834689
• Log P: 1.2552329
• Molar Refractivity: 69.3011 cm^3
• Polarizability: 28.040228 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%