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

• ChemBase ID: 352405
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)c1c[nH]cc1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C22H29N3O4/c1-28-19-7-6-17(20(12-19)29-2)14-24-21(26)8-5-16-4-3-11-25(15-16)22(27)18-9-10-23-13-18/h6-7,9-10,12-13,16,23H,3-5,8,11,14-15H2,1-2H3,(H,24,26)
• InChIKey: FWYOZHOCQXYKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(1H-pyrrol-3-ylcarbonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.601917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9612207
• LogD (pH = 7.4): 1.9612209
• Log P: 1.9612209
• Molar Refractivity: 111.4275 cm^3
• Polarizability: 42.567562 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.33
• LOG S: -3.7
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 8