N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbut-3-enamide

• ChemBase ID: 585036
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CC=C
• Canonical SMILES: C=CCC(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C20H30N2O2/c1-4-8-20(23)21(2)15-17-9-7-13-22(16-17)14-12-18-10-5-6-11-19(18)24-3/h4-6,10-11,17H,1,7-9,12-16H2,2-3H3
• InChIKey: PLCMHYZJIHLZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbut-3-enamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbut-3-enamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-butenamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5283704
• LogD (pH = 7.4): 1.0909513
• Log P: 2.642607
• Molar Refractivity: 99.5324 cm^3
• Polarizability: 38.483974 Å^3
• Polar Surface Area: 32.78 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: 3.47
• LOG S: -2.59
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7