2-[3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 557516
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(c(C(=O)N)cccn1)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)c1ncccc1C(=O)N
• InChI: InChI=1S/C22H28N4O3/c1-29-18-7-2-5-17(13-18)14-25-20(27)10-9-16-6-4-12-26(15-16)22-19(21(23)28)8-3-11-24-22/h2-3,5,7-8,11,13,16H,4,6,9-10,12,14-15H2,1H3,(H2,23,28)(H,25,27)
• InChIKey: JHCNTFHHEREBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxamide
• Synonyms: 2-(3-{3-[(3-methoxybenzyl)amino]-3-oxopropyl}-1-piperidinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.730633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9273317
• LogD (pH = 7.4): 2.0742197
• Log P: 2.076485
• Molar Refractivity: 112.9973 cm^3
• Polarizability: 42.574364 Å^3
• Polar Surface Area: 97.55 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: 2.4
• LOG S: -4.62
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 7