2-(oxan-4-yl)-1-{2-[5-(piperidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 496463
• Molecular Formular: C21H30N2O3S
• Molecular Mass: 390.5395
• Monoisotopic Mass: 390.19771383
• SMILES: N1(C(=O)CC2CCOCC2)C(c2sc(C(=O)N3CCCCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CCCCC1)CC1CCOCC1
• InChI: InChI=1S/C21H30N2O3S/c24-20(15-16-8-13-26-14-9-16)23-12-4-5-17(23)18-6-7-19(27-18)21(25)22-10-2-1-3-11-22/h6-7,16-17H,1-5,8-15H2
• InChIKey: OBBSDWMJGFLWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yl)-1-{2-[5-(piperidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(oxan-4-yl)-1-{2-[5-(piperidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 1-({5-[1-(tetrahydro-2H-pyran-4-ylacetyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4103875
• LogD (pH = 7.4): 2.410388
• Log P: 2.410388
• Molar Refractivity: 107.0967 cm^3
• Polarizability: 41.03803 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.67
• LOG S: -2.62
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4