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

• ChemBase ID: 433434
• Molecular Formular: C24H38ClN3O2
• Molecular Mass: 436.03042
• Monoisotopic Mass: 435.26525515
• SMILES: N1(C2CC(CCC2)(C)C)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCCC(C1)(C)C)C
• InChI: InChI=1S/C24H38ClN3O2/c1-24(2)11-5-6-19(17-24)28-13-9-20(10-14-28)30-22-8-7-18(16-21(22)25)23(29)26-12-15-27(3)4/h7-8,16,19-20H,5-6,9-15,17H2,1-4H3,(H,26,29)
• InChIKey: GQDCJFXJLGQVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4195538
• LogD (pH = 7.4): 0.25853458
• Log P: 3.925723
• Molar Refractivity: 124.8092 cm^3
• Polarizability: 48.62258 Å^3
• Polar Surface Area: 44.81 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: 4.96
• LOG S: -5.07
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6