2-[4-({[(4-methoxyphenyl)carbamoyl]amino}methyl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide

• ChemBase ID: 455621
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: C(=O)(Nc1ccc(cc1)OC)NCC1=CCN(CC(=O)N)CC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)NCC1=CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H22N4O3/c1-23-14-4-2-13(3-5-14)19-16(22)18-10-12-6-8-20(9-7-12)11-15(17)21/h2-6H,7-11H2,1H3,(H2,17,21)(H2,18,19,22)
• InChIKey: LCKKTXGOGLBPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({[(4-methoxyphenyl)carbamoyl]amino}methyl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide
• IUPAC Traditional name: 2-[4-({[(4-methoxyphenyl)carbamoyl]amino}methyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• Synonyms: 2-[4-[({[(4-methoxyphenyl)amino]carbonyl}amino)methyl]-3,6-dihydropyridin-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.182209
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5289863
• LogD (pH = 7.4): -0.20109373
• Log P: -0.06985527
• Molar Refractivity: 89.7525 cm^3
• Polarizability: 33.533283 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.48
• LOG S: -1.94
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6