N-(1-benzothiophen-5-ylmethyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 509074
• Molecular Formular: C22H29N3O3S
• Molecular Mass: 415.54896
• Monoisotopic Mass: 415.1929628
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(scc3)cc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C22H29N3O3S/c26-21-5-3-19(16-25(21)8-1-7-24-9-11-28-12-10-24)22(27)23-15-17-2-4-20-18(14-17)6-13-29-20/h2,4,6,13-14,19H,1,3,5,7-12,15-16H2,(H,23,27)
• InChIKey: JTIUZHSOUIZYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5343485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06950883
• LogD (pH = 7.4): 1.2251831
• Log P: 1.3446226
• Molar Refractivity: 114.4721 cm^3
• Polarizability: 45.445984 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -2.38
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7