4-{1-[3-(pyrrolidin-3-yl)benzoyl]piperidin-4-yl}pyridine

• ChemBase ID: 545958
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)c1cc(C2CNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CNCC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H25N3O/c25-21(19-3-1-2-18(14-19)20-6-11-23-15-20)24-12-7-17(8-13-24)16-4-9-22-10-5-16/h1-5,9-10,14,17,20,23H,6-8,11-13,15H2
• InChIKey: ZIQOGYNIYWITSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(pyrrolidin-3-yl)benzoyl]piperidin-4-yl}pyridine
• IUPAC Traditional name: 4-{1-[3-(pyrrolidin-3-yl)benzoyl]piperidin-4-yl}pyridine
• Synonyms: 4-{1-[3-(3-pyrrolidinyl)benzoyl]-4-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2907064
• LogD (pH = 7.4): -0.9772924
• Log P: 2.063205
• Molar Refractivity: 100.3015 cm^3
• Polarizability: 38.4253 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: 0.94
• LOG S: -1.15
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3