tert-butyl N-{[1-(piperidin-4-yl)piperidin-4-yl]methyl}carbamate

• ChemBase ID: 15764
• Molecular Formular: C16H31N3O2
• Molecular Mass: 297.43624
• Monoisotopic Mass: 297.24162725
• SMILES: N1(CCC(CC1)CNC(=O)OC(C)(C)C)C1CCNCC1
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCN(CC1)C1CCNCC1
• InChI: InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)18-12-13-6-10-19(11-7-13)14-4-8-17-9-5-14/h13-14,17H,4-12H2,1-3H3,(H,18,20)
• InChIKey: YOQSKBHJINOZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[1-(piperidin-4-yl)piperidin-4-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[1-(piperidin-4-yl)piperidin-4-yl]methyl}carbamate
• Synonyms: tert-Butyl (1,4'-bipiperidin-4-ylmethyl)-carbamate; 4-(4-Methylaminopiperidin-1-yl, 4-BOC protected)piperidine

Database IDs

• MDL Number: MFCD06800384
• PubChem SID: 160979071
• PubChem CID: 23004739

CALCULATED PROPERTIES

• Acid pKa: 15.928805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.715731
• LogD (pH = 7.4): -2.532007
• Log P: 0.99780357
• Molar Refractivity: 85.2173 cm^3
• Polarizability: 33.694153 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false