N-(3,5-dimethoxyphenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 837479
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(Cc2ccncc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2ccncc2)cc(c1)OC
• InChI: InChI=1S/C22H29N3O3/c1-27-20-12-19(13-21(14-20)28-2)24-22(26)6-5-17-4-3-11-25(15-17)16-18-7-9-23-10-8-18/h7-10,12-14,17H,3-6,11,15-16H2,1-2H3,(H,24,26)
• InChIKey: APCSPAMMJPCSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-[1-(4-pyridinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34999686
• LogD (pH = 7.4): 1.3848792
• Log P: 2.600164
• Molar Refractivity: 111.1285 cm^3
• Polarizability: 42.623238 Å^3
• Polar Surface Area: 63.69 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: 2.76
• LOG S: -3.77
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6