N'-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,N,N'-trimethylbutanediamide

• ChemBase ID: 365266
• Molecular Formular: C22H35N3O3
• Molecular Mass: 389.5316
• Monoisotopic Mass: 389.267842
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CCC(=O)N(C)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCC(=O)N(C)C)C
• InChI: InChI=1S/C22H35N3O3/c1-23(2)21(26)11-12-22(27)24(3)16-18-8-7-14-25(17-18)15-13-19-9-5-6-10-20(19)28-4/h5-6,9-10,18H,7-8,11-17H2,1-4H3
• InChIKey: BPAYIYJPRGTHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,N,N'-trimethylbutanediamide
• IUPAC Traditional name: N'-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,N,N'-trimethylsuccinamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,N',N'-trimethylsuccinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9042146
• LogD (pH = 7.4): -0.28489298
• Log P: 1.2667627
• Molar Refractivity: 112.7693 cm^3
• Polarizability: 43.60701 Å^3
• Polar Surface Area: 53.09 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: 2.86
• LOG S: -1.87
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8