1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 863516
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: N1(C(=O)Cc2cnccc2)C(c2sc(C(=O)N3CCOCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O3S/c24-19(13-15-3-1-7-21-14-15)23-8-2-4-16(23)17-5-6-18(27-17)20(25)22-9-11-26-12-10-22/h1,3,5-7,14,16H,2,4,8-13H2
• InChIKey: FODNJIJADSPFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(pyridin-3-yl)ethanone
• Synonyms: 4-({5-[1-(3-pyridinylacetyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.267548
• LogD (pH = 7.4): 1.3474348
• Log P: 1.3485817
• Molar Refractivity: 103.2684 cm^3
• Polarizability: 39.42343 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -2.1
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4