3-{1-[2-(pyridin-2-yl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 828286
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C(=O)(N1CC(CCC(=O)N2CCCC2)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C19H27N3O2/c23-18(21-11-3-4-12-21)9-8-16-6-5-13-22(15-16)19(24)14-17-7-1-2-10-20-17/h1-2,7,10,16H,3-6,8-9,11-15H2
• InChIKey: OHZSYEGHOGGCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(pyridin-2-yl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[2-(pyridin-2-yl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 2-(2-oxo-2-{3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}ethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2227874
• LogD (pH = 7.4): 1.2496685
• Log P: 1.250023
• Molar Refractivity: 93.0899 cm^3
• Polarizability: 36.17018 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.47
• LOG S: -2.67
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5