1-(carbamoylmethyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase ID: 825841
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: C1(C(=O)NCCNc2nccc(c2)C)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C16H25N5O2/c1-12-4-5-18-15(9-12)19-6-7-20-16(23)13-3-2-8-21(10-13)11-14(17)22/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H2,17,22)(H,18,19)(H,20,23)
• InChIKey: NZHODRCSMPFYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.492534
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7820048
• LogD (pH = 7.4): -1.0411981
• Log P: -0.32833278
• Molar Refractivity: 90.3223 cm^3
• Polarizability: 33.98041 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.93
• LOG S: -2.32
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 7