5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase ID: 316010
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)Oc1ccccc1OC
• InChI: InChI=1S/C18H22N4O3/c1-19-18-20-11-13(12-21-18)17(23)22-9-7-14(8-10-22)25-16-6-4-3-5-15(16)24-2/h3-6,11-12,14H,7-10H2,1-2H3,(H,19,20,21)
• InChIKey: ANHZZVZFJJEWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine
• Synonyms: 5-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}-N-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.818905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.99373806
• LogD (pH = 7.4): 0.9938308
• Log P: 0.993832
• Molar Refractivity: 96.1813 cm^3
• Polarizability: 35.65022 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.08
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5