N-{[1-(3-acetamidopropanoyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide

• ChemBase ID: 349443
• Molecular Formular: C20H29N3O5
• Molecular Mass: 391.46136
• Monoisotopic Mass: 391.21072104
• SMILES: N1(C(=O)CCNC(=O)C)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)CCNC(=O)C
• InChI: InChI=1S/C20H29N3O5/c1-14(24)21-7-6-19(25)23-8-4-5-15(13-23)12-22-20(26)16-9-17(27-2)11-18(10-16)28-3/h9-11,15H,4-8,12-13H2,1-3H3,(H,21,24)(H,22,26)
• InChIKey: LDXGVKPKCKQLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-acetamidopropanoyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-{[1-(3-acetamidopropanoyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• Synonyms: N-{[1-(N-acetyl-beta-alanyl)-3-piperidinyl]methyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2042675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38019323
• LogD (pH = 7.4): -0.380193
• Log P: -0.3801929
• Molar Refractivity: 104.9039 cm^3
• Polarizability: 40.201008 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.24
• LOG S: -3.25
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6