N-{[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-(prop-2-en-1-yl)morpholine-4-carboxamide

• ChemBase ID: 326456
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: C(=O)(N(CC1=CCCN(C1)CC(=O)N)CC=C)N1CCOCC1
• Canonical SMILES: C=CCN(C(=O)N1CCOCC1)CC1=CCCN(C1)CC(=O)N
• InChI: InChI=1S/C16H26N4O3/c1-2-5-20(16(22)19-7-9-23-10-8-19)12-14-4-3-6-18(11-14)13-15(17)21/h2,4H,1,3,5-13H2,(H2,17,21)
• InChIKey: ZNFJEZOGMVBFDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-(prop-2-en-1-yl)morpholine-4-carboxamide
• IUPAC Traditional name: N-{[1-(carbamoylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}-N-(prop-2-en-1-yl)morpholine-4-carboxamide
• Synonyms: N-allyl-N-{[1-(2-amino-2-oxoethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.910789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1989834
• LogD (pH = 7.4): -1.0495125
• Log P: -0.9696509
• Molar Refractivity: 89.7615 cm^3
• Polarizability: 34.055244 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -3.09
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 6