tert-butyl N-[1-(piperidine-4-carbonyl)piperidin-4-yl]carbamate

• ChemBase ID: 282487
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: N1(C(=O)C2CCNCC2)CCC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)C(=O)C1CCNCC1
• InChI: InChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)18-13-6-10-19(11-7-13)14(20)12-4-8-17-9-5-12/h12-13,17H,4-11H2,1-3H3,(H,18,21)
• InChIKey: AVIZMDYPFAPLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(piperidine-4-carbonyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(piperidine-4-carbonyl)piperidin-4-yl]carbamate
• Synonyms: tert-butyl N-{1-[(piperidin-4-yl)carbonyl]piperidin-4-yl}carbamate

Database IDs

• MDL Number: MFCD18089604
• PubChem SID: 180668018
• PubChem CID: 50986483

CALCULATED PROPERTIES

• Acid pKa: 15.139287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0020568
• LogD (pH = 7.4): -2.417618
• Log P: 0.22391687
• Molar Refractivity: 84.9457 cm^3
• Polarizability: 33.397778 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.651

Product Information

• Purity: 95%