tert-butyl N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]carbamate

• ChemBase ID: 260154
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(c[nH]c2c1cccc2)CN1CCC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H27N3O2/c1-19(2,3)24-18(23)21-15-8-10-22(11-9-15)13-14-12-20-17-7-5-4-6-16(14)17/h4-7,12,15,20H,8-11,13H2,1-3H3,(H,21,23)
• InChIKey: UQJNAVAVPRBBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]carbamate
• Synonyms: tert-butyl N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]carbamate

Database IDs

• MDL Number: MFCD12197133
• PubChem SID: 164316064
• PubChem CID: 45791509

CALCULATED PROPERTIES

• Acid pKa: 15.170822
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.37392452
• LogD (pH = 7.4): 1.299582
• Log P: 2.7166798
• Molar Refractivity: 95.942 cm^3
• Polarizability: 38.4991 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.915

Product Information

• Purity: 95%