methyl 6-[(4-phenylpiperidin-1-yl)methyl]-3-propanamidothieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 362250
• Molecular Formular: C24H27N3O3S
• Molecular Mass: 437.55448
• Monoisotopic Mass: 437.17731274
• SMILES: c1(c(c2c(s1)nc(CN1CCC(CC1)c1ccccc1)cc2)NC(=O)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)CC)ccc(n2)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H27N3O3S/c1-3-20(28)26-21-19-10-9-18(25-23(19)31-22(21)24(29)30-2)15-27-13-11-17(12-14-27)16-7-5-4-6-8-16/h4-10,17H,3,11-15H2,1-2H3,(H,26,28)
• InChIKey: CKXQKGONZNFDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(4-phenylpiperidin-1-yl)methyl]-3-propanamidothieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-[(4-phenylpiperidin-1-yl)methyl]-3-propanamidothieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-[(4-phenyl-1-piperidinyl)methyl]-3-(propionylamino)thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.274815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9821215
• LogD (pH = 7.4): 4.637142
• Log P: 5.0172806
• Molar Refractivity: 123.2992 cm^3
• Polarizability: 47.46618 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.55
• LOG S: -5.43
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5