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

• ChemBase ID: 319232
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: C(=O)(C=C(C)C)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)C=C(C)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H34N2O2/c1-5-24(22(25)14-18(2)3)17-20-9-7-12-23(16-20)13-11-19-8-6-10-21(15-19)26-4/h6,8,10,14-15,20H,5,7,9,11-13,16-17H2,1-4H3
• InChIKey: WVDOWSGQYWAPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.38191545
• LogD (pH = 7.4): 2.0077987
• Log P: 3.5445876
• Molar Refractivity: 109.6122 cm^3
• Polarizability: 42.172337 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: 4.11
• LOG S: -3.94
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6