N-[2-(morpholin-4-yl)ethyl]-4-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidin-1-yl)benzamide

• ChemBase ID: 595727
• Molecular Formular: C25H34N4O2S
• Molecular Mass: 454.62806
• Monoisotopic Mass: 454.24024735
• SMILES: c12c(scc2)CCN(C1)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCc2c(C1)ccs2)NCCN1CCOCC1
• InChI: InChI=1S/C25H34N4O2S/c30-25(26-9-13-27-14-16-31-17-15-27)20-1-3-22(4-2-20)28-10-5-23(6-11-28)29-12-7-24-21(19-29)8-18-32-24/h1-4,8,18,23H,5-7,9-17,19H2,(H,26,30)
• InChIKey: GHXHIKNBVCRDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-4-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-4-(4-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidin-1-yl)benzamide
• Synonyms: 4-[4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-piperidinyl]-N-[2-(4-morpholinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.68993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1328267
• LogD (pH = 7.4): 1.2037622
• Log P: 2.6597993
• Molar Refractivity: 131.9289 cm^3
• Polarizability: 49.801216 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.16
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6