N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 818470
• Molecular Formular: C24H33N3O4
• Molecular Mass: 427.53652
• Monoisotopic Mass: 427.24710655
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C24H33N3O4/c1-26-12-10-19(16-26)13-24(29)27-11-4-5-18(17-27)6-9-23(28)25-15-20-7-8-21(30-2)14-22(20)31-3/h7-8,10,12,14,16,18H,4-6,9,11,13,15,17H2,1-3H3,(H,25,28)
• InChIKey: XPRUHFJWYQBMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.352406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1650622
• LogD (pH = 7.4): 2.1650624
• Log P: 2.1650624
• Molar Refractivity: 120.3756 cm^3
• Polarizability: 46.371964 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.57
• LOG S: -4.75
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7