ethyl 1-[6-(1-benzothiophen-2-yl)-2-(morpholin-4-yl)pyridine-3-carbonyl]piperidine-3-carboxylate

• ChemBase ID: 424673
• Molecular Formular: C26H29N3O4S
• Molecular Mass: 479.59116
• Monoisotopic Mass: 479.18787742
• SMILES: c1(c(nc(c2sc3c(c2)cccc3)cc1)N1CCOCC1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1ccc(nc1N1CCOCC1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C26H29N3O4S/c1-2-33-26(31)19-7-5-11-29(17-19)25(30)20-9-10-21(27-24(20)28-12-14-32-15-13-28)23-16-18-6-3-4-8-22(18)34-23/h3-4,6,8-10,16,19H,2,5,7,11-15,17H2,1H3
• InChIKey: SDEJDKFVHGDPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[6-(1-benzothiophen-2-yl)-2-(morpholin-4-yl)pyridine-3-carbonyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[6-(1-benzothiophen-2-yl)-2-(morpholin-4-yl)pyridine-3-carbonyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-{[6-(1-benzothien-2-yl)-2-(4-morpholinyl)-3-pyridinyl]carbonyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.171754
• LogD (pH = 7.4): 4.175051
• Log P: 4.1750937
• Molar Refractivity: 132.2235 cm^3
• Polarizability: 52.629337 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.19
• LOG S: -6.67
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4