N-(2,4-dimethoxyphenyl)-3-{1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl}propanamide

• ChemBase ID: 853117
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC)[C@@H]1NCCC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)[C@H]1CCCN1
• InChI: InChI=1S/C21H31N3O4/c1-27-16-6-7-17(19(14-16)28-2)23-20(25)8-5-15-9-12-24(13-10-15)21(26)18-4-3-11-22-18/h6-7,14-15,18,22H,3-5,8-13H2,1-2H3,(H,23,25)/t18-/m1/s1
• InChIKey: FORNTSOSYANAOI-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-{1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-{1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-(1-D-prolylpiperidin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8384628
• LogD (pH = 7.4): -0.9897725
• Log P: 1.3685082
• Molar Refractivity: 108.4416 cm^3
• Polarizability: 41.793186 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -2.94
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7