N-{2-[bis(propan-2-yl)amino]ethyl}-1-(carbamoylmethyl)piperidine-3-carboxamide

• ChemBase ID: 844413
• Molecular Formular: C16H32N4O2
• Molecular Mass: 312.45088
• Monoisotopic Mass: 312.25252628
• SMILES: C1(C(=O)NCCN(C(C)C)C(C)C)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCN(C(C)C)C(C)C
• InChI: InChI=1S/C16H32N4O2/c1-12(2)20(13(3)4)9-7-18-16(22)14-6-5-8-19(10-14)11-15(17)21/h12-14H,5-11H2,1-4H3,(H2,17,21)(H,18,22)
• InChIKey: VFZVDLHMUHGCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[bis(propan-2-yl)amino]ethyl}-1-(carbamoylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[2-(diisopropylamino)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-(diisopropylamino)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.805349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.4294634
• LogD (pH = 7.4): -2.5337377
• Log P: 0.0723722
• Molar Refractivity: 89.1956 cm^3
• Polarizability: 34.94169 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -2.64
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 8