tert-butyl N-[4-methyl-2-(piperidin-4-yl)heptyl]carbamate

• ChemBase ID: 274575
• Molecular Formular: C18H36N2O2
• Molecular Mass: 312.49064
• Monoisotopic Mass: 312.2776784
• SMILES: C(=O)(NCC(CC(CCC)C)C1CCNCC1)OC(C)(C)C
• Canonical SMILES: CCCC(CC(C1CCNCC1)CNC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C18H36N2O2/c1-6-7-14(2)12-16(15-8-10-19-11-9-15)13-20-17(21)22-18(3,4)5/h14-16,19H,6-13H2,1-5H3,(H,20,21)
• InChIKey: JEWOSVLIBXFXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-methyl-2-(piperidin-4-yl)heptyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-methyl-2-(piperidin-4-yl)heptyl]carbamate
• Synonyms: tert-butyl N-[4-methyl-2-(piperidin-4-yl)heptyl]carbamate

Database IDs

• MDL Number: MFCD18838894
• PubChem SID: 164330485
• PubChem CID: 54593262

CALCULATED PROPERTIES

• Acid pKa: 16.101385
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.536312
• LogD (pH = 7.4): 0.99320287
• Log P: 3.767879
• Molar Refractivity: 91.8684 cm^3
• Polarizability: 36.58142 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.753

Product Information

• Purity: 95%