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

• ChemBase ID: 771165
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: C(=O)(N(C(C)C)C)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)CC(=O)N(C(C)C)C
• InChI: InChI=1S/C22H36N4O2/c1-18(2)23(3)22(27)17-24-11-5-6-20(16-24)26-14-12-25(13-15-26)19-7-9-21(28-4)10-8-19/h7-10,18,20H,5-6,11-17H2,1-4H3
• InChIKey: WRHIDDKNGIQZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.64174855
• LogD (pH = 7.4): 1.1711569
• Log P: 2.1467228
• Molar Refractivity: 115.0978 cm^3
• Polarizability: 44.414173 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.65
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 6