N-[2-(4-fluorophenyl)-1-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide

• ChemBase ID: 364370
• Molecular Formular: C27H35FN2O4
• Molecular Mass: 470.5762032
• Monoisotopic Mass: 470.25808583
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)CCc1ccccc1OC)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H35FN2O4/c1-29(27(32)19-33-2)24(18-20-8-11-23(28)12-9-20)21-14-16-30(17-15-21)26(31)13-10-22-6-4-5-7-25(22)34-3/h4-9,11-12,21,24H,10,13-19H2,1-3H3
• InChIKey: XFCVXQBJJPDHJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-1-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-1-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• Synonyms: N-(2-(4-fluorophenyl)-1-{1-[3-(2-methoxyphenyl)propanoyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.831573
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2940838
• LogD (pH = 7.4): 3.294084
• Log P: 3.294084
• Molar Refractivity: 130.2933 cm^3
• Polarizability: 50.265564 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -3.29
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 8