N-butyl-1-(carbamoylmethyl)-N-(4-hydroxybutyl)piperidine-3-carboxamide

• ChemBase ID: 485458
• Molecular Formular: C16H31N3O3
• Molecular Mass: 313.43564
• Monoisotopic Mass: 313.23654187
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(CCCC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)C1CCCN(C1)CC(=O)N)CCCC
• InChI: InChI=1S/C16H31N3O3/c1-2-3-9-19(10-4-5-11-20)16(22)14-7-6-8-18(12-14)13-15(17)21/h14,20H,2-13H2,1H3,(H2,17,21)
• InChIKey: JITXKWLBDLDVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1-(carbamoylmethyl)-N-(4-hydroxybutyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-butyl-1-(carbamoylmethyl)-N-(4-hydroxybutyl)piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-butyl-N-(4-hydroxybutyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.731836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.064521
• LogD (pH = 7.4): -0.42100728
• Log P: -0.058242805
• Molar Refractivity: 87.4143 cm^3
• Polarizability: 34.04784 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -2.01
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 10