N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)propanamide

• ChemBase ID: 861759
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C23H28N4O2S/c1-26(13-9-18-6-2-3-11-24-18)22(28)8-7-17-5-4-12-27(16-17)23(29)20-15-21-19(25-20)10-14-30-21/h2-3,6,10-11,14-15,17,25H,4-5,7-9,12-13,16H2,1H3
• InChIKey: CUPQDYJHMFIDHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)propanamide
• Synonyms: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.81323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3824866
• LogD (pH = 7.4): 2.4244258
• Log P: 2.4264789
• Molar Refractivity: 118.5132 cm^3
• Polarizability: 46.44609 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -6.07
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 7