1-{6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 572700
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(c2cc(N3CCC(CC3)O)ncn2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C21H29N5O/c1-16-5-3-4-6-19(16)25-11-12-26(17(2)14-25)21-13-20(22-15-23-21)24-9-7-18(27)8-10-24/h3-6,13,15,17-18,27H,7-12,14H2,1-2H3
• InChIKey: LASWNKPWLVTJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{6-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-4-pyrimidinyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1533732
• LogD (pH = 7.4): 3.3328748
• Log P: 3.441034
• Molar Refractivity: 111.9394 cm^3
• Polarizability: 40.884686 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.17
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3