1-{2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 689468
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c(c2c3OC(Cc3ccc2)CN)nccc1N1CCC(CC1)O
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C18H22N4O2/c19-11-14-10-12-2-1-3-15(17(12)24-14)18-20-7-4-16(21-18)22-8-5-13(23)6-9-22/h1-4,7,13-14,23H,5-6,8-11,19H2
• InChIKey: LGGUMMWYLKWOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-4-yl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177716
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5162908
• LogD (pH = 7.4): -0.22571571
• Log P: 1.6657166
• Molar Refractivity: 103.9926 cm^3
• Polarizability: 35.96902 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -0.76
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3