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

• ChemBase ID: 574142
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(CC(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)CC(=O)NC1CC1
• InChI: InChI=1S/C21H32N4O2/c1-27-20-7-3-2-6-19(20)25-13-11-24(12-14-25)18-5-4-10-23(15-18)16-21(26)22-17-8-9-17/h2-3,6-7,17-18H,4-5,8-16H2,1H3,(H,22,26)
• InChIKey: JMTJDIGJSDOLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.611755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9544843
• LogD (pH = 7.4): 0.8415926
• Log P: 1.6152283
• Molar Refractivity: 108.2449 cm^3
• Polarizability: 41.84403 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.45
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6