3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 390258
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)C1CC=CCC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C22H30N2O3/c1-27-20-9-5-8-19(16-20)23-21(25)11-10-17-12-14-24(15-13-17)22(26)18-6-3-2-4-7-18/h2-3,5,8-9,16-18H,4,6-7,10-15H2,1H3,(H,23,25)
• InChIKey: MJLRHIIGFUXFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1515546
• LogD (pH = 7.4): 3.1515555
• Log P: 3.1515558
• Molar Refractivity: 108.8766 cm^3
• Polarizability: 41.174725 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.73
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5