2-[1-(propan-2-yl)piperidin-4-yl]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 455339
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H31N3O/c1-16(2)22-13-9-17(10-14-22)15-20(24)23-12-6-4-8-19(23)18-7-3-5-11-21-18/h3,5,7,11,16-17,19H,4,6,8-10,12-15H2,1-2H3
• InChIKey: HHDOXUBVRJCTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)piperidin-4-yl]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1-isopropylpiperidin-4-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 2-{1-[(1-isopropyl-4-piperidinyl)acetyl]-2-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8327031
• LogD (pH = 7.4): 0.59150916
• Log P: 2.5162692
• Molar Refractivity: 97.5489 cm^3
• Polarizability: 38.334724 Å^3
• Polar Surface Area: 36.44 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: 2.55
• LOG S: -2.48
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4