N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase ID: 459895
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(CC(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)nonc1C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C21H30N4O3/c1-16-19(23-28-22-16)13-21(26)24(2)14-17-7-6-11-25(15-17)12-10-18-8-4-5-9-20(18)27-3/h4-5,8-9,17H,6-7,10-15H2,1-3H3
• InChIKey: XPECRGLAYICVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4290812
• LogD (pH = 7.4): 0.19024043
• Log P: 1.741896
• Molar Refractivity: 109.5724 cm^3
• Polarizability: 41.512417 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.68
• LOG S: -2.19
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 7