5-{[3-(4-chlorophenyl)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine

• ChemBase ID: 646727
• Molecular Formular: C18H23ClN4
• Molecular Mass: 330.85502
• Monoisotopic Mass: 330.16112444
• SMILES: c1(ncc(CN2CC(c3ccc(cc3)Cl)CCC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4/c1-2-20-18-21-10-14(11-22-18)12-23-9-3-4-16(13-23)15-5-7-17(19)8-6-15/h5-8,10-11,16H,2-4,9,12-13H2,1H3,(H,20,21,22)
• InChIKey: KOWUZGDYMUVLHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(4-chlorophenyl)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[3-(4-chlorophenyl)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine
• Synonyms: 5-{[3-(4-chlorophenyl)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.585852
• LogD (pH = 7.4): 2.3388534
• Log P: 3.452692
• Molar Refractivity: 97.6668 cm^3
• Polarizability: 36.578766 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -3.49
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5