2-amino-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 857402
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)CN)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CN
• InChI: InChI=1S/C18H28N4O2/c1-24-17-6-4-15(5-7-17)20-9-11-21(12-10-20)16-3-2-8-22(14-16)18(23)13-19/h4-7,16H,2-3,8-14,19H2,1H3
• InChIKey: HSGRPIJCNUEYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-amino-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• Synonyms: (2-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.80683
• LogD (pH = 7.4): -0.56867635
• Log P: 0.55771154
• Molar Refractivity: 95.8611 cm^3
• Polarizability: 37.045574 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.26
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 4