2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide

• ChemBase ID: 866191
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(CC(=O)NC)CCC2)CC1
• Canonical SMILES: CNC(=O)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C19H30N4O2/c1-20-19(24)15-21-9-5-6-16(14-21)22-10-12-23(13-11-22)17-7-3-4-8-18(17)25-2/h3-4,7-8,16H,5-6,9-15H2,1-2H3,(H,20,24)
• InChIKey: COGKIEKTOOWMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide
• Synonyms: 2-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.889214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4041619
• LogD (pH = 7.4): 0.38996574
• Log P: 1.1496638
• Molar Refractivity: 101.0337 cm^3
• Polarizability: 38.88926 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -2.95
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5