3-[(1-acetylpiperidin-4-yl)oxy]-N-(cyclohex-1-en-1-ylmethyl)-4-methoxybenzamide

• ChemBase ID: 595260
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NCC3=CCCCC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C22H30N2O4/c1-16(25)24-12-10-19(11-13-24)28-21-14-18(8-9-20(21)27-2)22(26)23-15-17-6-4-3-5-7-17/h6,8-9,14,19H,3-5,7,10-13,15H2,1-2H3,(H,23,26)
• InChIKey: DDAIJVJTWOVKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(cyclohex-1-en-1-ylmethyl)-4-methoxybenzamide
• IUPAC Traditional name: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(cyclohex-1-en-1-ylmethyl)-4-methoxybenzamide
• Synonyms: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(cyclohex-1-en-1-ylmethyl)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.714639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7725773
• LogD (pH = 7.4): 1.7725776
• Log P: 1.7725776
• Molar Refractivity: 109.1998 cm^3
• Polarizability: 41.655144 Å^3
• Polar Surface Area: 67.87 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: 2.83
• LOG S: -4.43
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6