N-(2-methoxyethyl)-3-{[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 478333
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(=O)NCCOC)ccc3)CC2)c([nH]cc1)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C21H27N3O4/c1-15-19(6-9-22-15)21(26)24-11-7-17(8-12-24)28-18-5-3-4-16(14-18)20(25)23-10-13-27-2/h3-6,9,14,17,22H,7-8,10-13H2,1-2H3,(H,23,25)
• InChIKey: ATHQLTJYWLYMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-{[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-{[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-methoxyethyl)-3-({1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-4-yl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2302355
• LogD (pH = 7.4): 1.2302357
• Log P: 1.2302357
• Molar Refractivity: 107.8411 cm^3
• Polarizability: 40.46041 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.01
• LOG S: -3.31
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7