3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 614688
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: N1(CCC(CCC(=O)NCC2OCCC2)CC1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C23H34N2O3/c1-27-22-9-3-2-6-20(22)7-4-14-25-15-12-19(13-16-25)10-11-23(26)24-18-21-8-5-17-28-21/h2-4,6-7,9,19,21H,5,8,10-18H2,1H3,(H,24,26)/b7-4+
• InChIKey: RJBBHUGOISYZRJ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.970307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.020793302
• LogD (pH = 7.4): 1.7693882
• Log P: 2.9084902
• Molar Refractivity: 113.9141 cm^3
• Polarizability: 44.115856 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: 3.27
• LOG S: -4.12
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8