3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 821037
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1OCCC1)C1=CCCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C20H32N2O3/c23-19(21-15-18-7-4-14-25-18)9-8-16-10-12-22(13-11-16)20(24)17-5-2-1-3-6-17/h5,16,18H,1-4,6-15H2,(H,21,23)
• InChIKey: BXUAWUYXETUPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.42
• LOG S: -4.41
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 98.869 cm^3
• Polarizability: 38.252125 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.624193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9225547
• LogD (pH = 7.4): 1.922557
• Log P: 1.922557