4-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 344622
• Molecular Formular: C21H28N4
• Molecular Mass: 336.47382
• Monoisotopic Mass: 336.23139692
• SMILES: c1(cc(ncn1)C1CCN(Cc2c(C)cccc2)CC1)N1CCCC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C21H28N4/c1-17-6-2-3-7-19(17)15-24-12-8-18(9-13-24)20-14-21(23-16-22-20)25-10-4-5-11-25/h2-3,6-7,14,16,18H,4-5,8-13,15H2,1H3
• InChIKey: JLZNDTXMHGJLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-[1-(2-methylbenzyl)-4-piperidinyl]-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7456087
• LogD (pH = 7.4): 2.323482
• Log P: 4.0139246
• Molar Refractivity: 104.977 cm^3
• Polarizability: 39.456654 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -2.99
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4