N-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase ID: 785774
• Molecular Formular: C24H29FN2O3
• Molecular Mass: 412.4970632
• Monoisotopic Mass: 412.21622102
• SMILES: N1(CC(CNC(=O)COc2c(OC)cccc2)CCC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O3/c1-29-22-8-2-3-9-23(22)30-18-24(28)26-16-20-7-5-15-27(17-20)14-4-6-19-10-12-21(25)13-11-19/h2-4,6,8-13,20H,5,7,14-18H2,1H3,(H,26,28)/b6-4+
• InChIKey: WRZGLTKZVPPUAJ-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-({1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-piperidinyl}methyl)-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.051484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8112684
• LogD (pH = 7.4): 2.5808735
• Log P: 3.5586743
• Molar Refractivity: 117.1058 cm^3
• Polarizability: 44.863968 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -4.23
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8