N-(cyclohex-1-en-1-ylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 672597
• Molecular Formular: C24H36N4O
• Molecular Mass: 396.56884
• Monoisotopic Mass: 396.28891179
• SMILES: N1(CC(C(=O)NCC2=CCCCC2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCC1=CCCCC1
• InChI: InChI=1S/C24H36N4O/c29-24(26-17-20-5-2-1-3-6-20)22-7-4-14-28(19-22)23-10-15-27(16-11-23)18-21-8-12-25-13-9-21/h5,8-9,12-13,22-23H,1-4,6-7,10-11,14-19H2,(H,26,29)
• InChIKey: PTCIHASOLGBUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.927775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5176473
• LogD (pH = 7.4): -0.61494005
• Log P: 2.1561854
• Molar Refractivity: 119.3597 cm^3
• Polarizability: 46.263897 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.01
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6