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

• ChemBase ID: 836226
• Molecular Formular: C26H33FN2O4
• Molecular Mass: 456.5496232
• Monoisotopic Mass: 456.24243577
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)Cc1cccc(c1)OC)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C26H33FN2O4/c1-28(26(31)18-32-2)24(16-19-7-9-22(27)10-8-19)21-11-13-29(14-12-21)25(30)17-20-5-4-6-23(15-20)33-3/h4-10,15,21,24H,11-14,16-18H2,1-3H3
• InChIKey: URNTVVYNTVUVLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.831573
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8495154
• LogD (pH = 7.4): 2.8495154
• Log P: 2.8495154
• Molar Refractivity: 125.6923 cm^3
• Polarizability: 48.42671 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.34
• LOG S: -3.72
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7