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

• ChemBase ID: 613697
• Molecular Formular: C21H30ClN3O3
• Molecular Mass: 407.9342
• Monoisotopic Mass: 407.19756952
• SMILES: N1(C(=O)CCC=C)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C21H30ClN3O3/c1-4-5-6-20(26)25-12-9-17(10-13-25)28-19-8-7-16(15-18(19)22)21(27)23-11-14-24(2)3/h4,7-8,15,17H,1,5-6,9-14H2,2-3H3,(H,23,27)
• InChIKey: HHQLQCNNBGNUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.1
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 1.85

JChem

• Molar Refractivity: 112.9155 cm^3
• Polarizability: 43.28442 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.673978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83581346
• LogD (pH = 7.4): 0.91276336
• Log P: 2.0519657