N-(3,5-dimethoxyphenyl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 589421
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N1(C(=O)Cc2cnccc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)Cc2cccnc2)cc(c1)OC
• InChI: InChI=1S/C23H29N3O4/c1-29-20-12-19(13-21(14-20)30-2)25-22(27)8-7-17-6-4-10-26(16-17)23(28)11-18-5-3-9-24-15-18/h3,5,9,12-15,17H,4,6-8,10-11,16H2,1-2H3,(H,25,27)
• InChIKey: HKIYZRZVIPKFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-[1-(3-pyridinylacetyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.855891
• LogD (pH = 7.4): 1.9357779
• Log P: 1.936925
• Molar Refractivity: 115.509 cm^3
• Polarizability: 44.1575 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: 3.31
• LOG S: -4.58
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6