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

• ChemBase ID: 422283
• Molecular Formular: C24H36N4O
• Molecular Mass: 396.56884
• Monoisotopic Mass: 396.28891179
• SMILES: N1(C2CCN(CC2)CC2CC=CCC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CC1CCC=CC1)NCc1cccnc1
• InChI: InChI=1S/C24H36N4O/c29-24(26-18-21-7-4-12-25-17-21)22-8-15-28(16-9-22)23-10-13-27(14-11-23)19-20-5-2-1-3-6-20/h1-2,4,7,12,17,20,22-23H,3,5-6,8-11,13-16,18-19H2,(H,26,29)
• InChIKey: GFKOLNSWUVORLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9066098
• LogD (pH = 7.4): -1.5230768
• Log P: 1.965982
• Molar Refractivity: 119.8573 cm^3
• Polarizability: 46.264126 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: 1.3
• LOG S: -3.11
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6