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

• ChemBase ID: 581689
• Molecular Formular: C21H30ClN3O3
• Molecular Mass: 407.9342
• Monoisotopic Mass: 407.19756952
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C=C(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C=C(C)C)C
• InChI: InChI=1S/C21H30ClN3O3/c1-15(2)13-20(26)25-10-7-17(8-11-25)28-19-6-5-16(14-18(19)22)21(27)23-9-12-24(3)4/h5-6,13-14,17H,7-12H2,1-4H3,(H,23,27)
• InChIKey: FLRQXRYZAIQZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7352101
• LogD (pH = 7.4): 1.0133674
• Log P: 2.1525698
• Molar Refractivity: 113.6457 cm^3
• Polarizability: 43.28442 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.96
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6