2-(pyridin-3-yl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 722286
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3cnccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C22H32N4O2/c27-21(15-18-5-3-9-23-16-18)24-13-7-20(8-14-24)26-12-4-6-19(17-26)22(28)25-10-1-2-11-25/h3,5,9,16,19-20H,1-2,4,6-8,10-15,17H2
• InChIKey: YHMJEEBXFTVGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(pyridin-3-yl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• Synonyms: 1'-(pyridin-3-ylacetyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1273603
• LogD (pH = 7.4): -1.7531812
• Log P: 0.3357624
• Molar Refractivity: 109.6599 cm^3
• Polarizability: 42.491802 Å^3
• Polar Surface Area: 56.75 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: 1.03
• LOG S: -1.58
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4