1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 398137
• Molecular Formular: C22H29N5OS
• Molecular Mass: 411.56356
• Monoisotopic Mass: 411.20928157
• SMILES: N1(C(=O)CSc2ncccn2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CSc1ncccn1
• InChI: InChI=1S/C22H29N5OS/c1-18-6-2-3-8-20(18)26-14-12-25(13-15-26)19-7-4-11-27(16-19)21(28)17-29-22-23-9-5-10-24-22/h2-3,5-6,8-10,19H,4,7,11-17H2,1H3
• InChIKey: UFOJBGSFYJJNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethanone
• Synonyms: 2-[(2-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)thio]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.717733
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0489428
• LogD (pH = 7.4): 2.6210022
• Log P: 2.8996677
• Molar Refractivity: 120.0951 cm^3
• Polarizability: 45.651844 Å^3
• Polar Surface Area: 52.57 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: 2.13
• LOG S: -3.69
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5