tert-butyl N-[1-(piperidine-3-carbonyl)piperidin-4-yl]carbamate

• ChemBase ID: 282486
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: C(=O)(N1CCC(NC(=O)OC(C)(C)C)CC1)C1CNCCC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)C(=O)C1CCCNC1
• InChI: InChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)18-13-6-9-19(10-7-13)14(20)12-5-4-8-17-11-12/h12-13,17H,4-11H2,1-3H3,(H,18,21)
• InChIKey: MVONCMXBKQOXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(piperidine-3-carbonyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(piperidine-3-carbonyl)piperidin-4-yl]carbamate
• Synonyms: tert-butyl N-{1-[(piperidin-3-yl)carbonyl]piperidin-4-yl}carbamate

Database IDs

• MDL Number: MFCD18089603
• PubChem SID: 180668017
• PubChem CID: 50986482

CALCULATED PROPERTIES

• Acid pKa: 15.13928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.806172
• LogD (pH = 7.4): -1.7877399
• Log P: 0.37982434
• Molar Refractivity: 84.7917 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): 0.584

Product Information

• Purity: 95%