4-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-5-(propan-2-yl)pyrimidine

• ChemBase ID: 693836
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)c(C(C)C)cncn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)c1ncncc1C(C)C
• InChI: InChI=1S/C23H33N5O/c1-18(2)20-15-24-17-25-23(20)28-10-6-7-19(16-28)26-11-13-27(14-12-26)21-8-4-5-9-22(21)29-3/h4-5,8-9,15,17-19H,6-7,10-14,16H2,1-3H3
• InChIKey: AVENMUROIIEPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-5-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 5-isopropyl-4-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• Synonyms: 5-isopropyl-4-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7183107
• LogD (pH = 7.4): 3.5100503
• Log P: 4.0620236
• Molar Refractivity: 119.8973 cm^3
• Polarizability: 45.020752 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -4.07
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5