N-[2-(4-fluorophenyl)-1-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide

• ChemBase ID: 507199
• Molecular Formular: C29H38FN3O3
• Molecular Mass: 495.6287232
• Monoisotopic Mass: 495.28972031
• SMILES: C(=O)(N1CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCCC1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C29H38FN3O3/c1-31(28(34)21-36-2)27(20-22-6-10-25(30)11-7-22)23-14-18-33(19-15-23)29(35)24-8-12-26(13-9-24)32-16-4-3-5-17-32/h6-13,23,27H,3-5,14-21H2,1-2H3
• InChIKey: VRKSINOQGNXCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-1-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-1-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• Synonyms: N-(2-(4-fluorophenyl)-1-{1-[4-(1-piperidinyl)benzoyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.831573
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9705877
• LogD (pH = 7.4): 3.9852412
• Log P: 3.9854312
• Molar Refractivity: 141.7483 cm^3
• Polarizability: 53.45948 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.17
• LOG S: -5.56
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7