N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(pyridine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 565030
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N1(C(=O)c2ncccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C23H29N3O4/c1-29-19-10-9-18(21(14-19)30-2)15-25-22(27)11-8-17-6-5-13-26(16-17)23(28)20-7-3-4-12-24-20/h3-4,7,9-10,12,14,17H,5-6,8,11,13,15-16H2,1-2H3,(H,25,27)
• InChIKey: WTWCWHVGKGQMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(pyridine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(pyridine-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(2-pyridinylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.040564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.049499
• LogD (pH = 7.4): 2.0495145
• Log P: 2.0495148
• Molar Refractivity: 114.1398 cm^3
• Polarizability: 43.960068 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -4.65
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6