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

• ChemBase ID: 458242
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: N1(C(=O)c2[nH]ccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C22H29N3O4/c1-28-18-9-8-17(20(13-18)29-2)14-24-21(26)10-7-16-5-4-12-25(15-16)22(27)19-6-3-11-23-19/h3,6,8-9,11,13,16,23H,4-5,7,10,12,14-15H2,1-2H3,(H,24,26)
• InChIKey: AAFQVVIBDGLTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8812219
• LogD (pH = 7.4): 1.8812219
• Log P: 1.881222
• Molar Refractivity: 111.305 cm^3
• Polarizability: 42.568115 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: -0.04
• LOG S: -3.39
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 8