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

• ChemBase ID: 529724
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 414.21547207
• SMILES: C(=O)(c1c(cco1)C)N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1occc1C
• InChI: InChI=1S/C23H30N2O5/c1-16-10-12-30-22(16)23(27)25-11-4-5-17(15-25)6-9-21(26)24-14-18-7-8-19(28-2)13-20(18)29-3/h7-8,10,12-13,17H,4-6,9,11,14-15H2,1-3H3,(H,24,26)
• InChIKey: GRCBWJMVENBKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.836898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4550047
• LogD (pH = 7.4): 2.455005
• Log P: 2.455005
• Molar Refractivity: 114.1008 cm^3
• Polarizability: 43.505966 Å^3
• Polar Surface Area: 81.01 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: 2.26
• LOG S: -4.6
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 6