N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 499613
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1)C=C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C=C(C)C)C(=O)NCCN(C)C
• InChI: InChI=1S/C22H33N3O4/c1-16(2)14-21(26)25-11-8-18(9-12-25)29-20-15-17(6-7-19(20)28-5)22(27)23-10-13-24(3)4/h6-7,14-15,18H,8-13H2,1-5H3,(H,23,27)
• InChIKey: NLGKTYHJMXKLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(3-methyl-2-butenoyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4969261
• LogD (pH = 7.4): 0.25165147
• Log P: 1.3908539
• Molar Refractivity: 115.3041 cm^3
• Polarizability: 43.907806 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.91
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6