1-cyclohexyl-4-[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]piperazin-2-one

• ChemBase ID: 444849
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: N1(C(=O)C2CN(C(=O)CC2)Cc2ncccc2)CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCCC1)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C22H30N4O3/c27-20-10-9-17(14-25(20)15-18-6-4-5-11-23-18)22(29)24-12-13-26(21(28)16-24)19-7-2-1-3-8-19/h4-6,11,17,19H,1-3,7-10,12-16H2
• InChIKey: BTQDVKJRQFYTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]piperazin-2-one
• Synonyms: 1-cyclohexyl-4-{[6-oxo-1-(2-pyridinylmethyl)-3-piperidinyl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.43002
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42442155
• LogD (pH = 7.4): 0.44188038
• Log P: 0.44210792
• Molar Refractivity: 108.136 cm^3
• Polarizability: 42.196117 Å^3
• Polar Surface Area: 73.82 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: 1.89
• LOG S: -1.16
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4