tert-butyl N-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}carbamate

• ChemBase ID: 800848
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N(C(=O)OC(C)(C)C)C1CCN(CC1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H29N3O2/c1-20(2,3)25-19(24)22-16-9-12-23(13-10-16)11-8-15-14-21-18-7-5-4-6-17(15)18/h4-7,14,16,21H,8-13H2,1-3H3,(H,22,24)
• InChIKey: GFWPPKOSTVGLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}carbamate
• Synonyms: {1-[2-(1H-Indol-3-yl)-ethyl]-piperidin-4-yl}-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 886362-25-0

CALCULATED PROPERTIES

• Acid pKa: 15.25512
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.14392623
• LogD (pH = 7.4): 1.4920238
• Log P: 3.005341
• Molar Refractivity: 100.697 cm^3
• Polarizability: 40.26698 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%