4-{1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}pyridine

• ChemBase ID: 378961
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H23N3OS/c23-19(18-4-3-17(24-18)16-2-1-9-21-16)22-12-7-15(8-13-22)14-5-10-20-11-6-14/h3-6,10-11,15-16,21H,1-2,7-9,12-13H2
• InChIKey: HFIYEIQHWAXZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}pyridine
• IUPAC Traditional name: 4-{1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}pyridine
• Synonyms: 4-(1-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-4-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.884526
• LogD (pH = 7.4): 0.3711457
• Log P: 2.393989
• Molar Refractivity: 96.6917 cm^3
• Polarizability: 37.1634 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -1.56
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3