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

• ChemBase ID: 685155
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: c1(ncc(CN2CCC(Oc3c(Cl)cccc3)CC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O/c1-2-20-18-21-11-14(12-22-18)13-23-9-7-15(8-10-23)24-17-6-4-3-5-16(17)19/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,20,21,22)
• InChIKey: VPTMUYQVKBXCMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2-chlorophenoxy)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(2-chlorophenoxy)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine
• Synonyms: 5-{[4-(2-chlorophenoxy)-1-piperidinyl]methyl}-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8738611
• LogD (pH = 7.4): 2.4614625
• Log P: 2.7557602
• Molar Refractivity: 98.9424 cm^3
• Polarizability: 37.36074 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -3.3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6