1-{2-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 685510
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: n1c(N2CCC(CC2)O)ccnc1c1cc2c(OC(C2)CN)c(c1)F
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C18H21FN4O2/c19-15-9-12(7-11-8-14(10-20)25-17(11)15)18-21-4-1-16(22-18)23-5-2-13(24)3-6-23/h1,4,7,9,13-14,24H,2-3,5-6,8,10,20H2
• InChIKey: DYJKTTVGYMKLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{2-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]pyrimidin-4-yl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177716
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5776193
• LogD (pH = 7.4): -0.08269178
• Log P: 1.8126874
• Molar Refractivity: 104.209 cm^3
• Polarizability: 35.64066 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: 0.86
• LOG S: -1.44
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3