2-methyl-6-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase ID: 356971
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: n1c(cc(nc1C)C1CCN(CC2Cc3c(OCC2)cccc3)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-15-22-19(13-21(25)23-15)17-6-9-24(10-7-17)14-16-8-11-26-20-5-3-2-4-18(20)12-16/h2-5,13,16-17H,6-12,14H2,1H3,(H,22,23,25)
• InChIKey: GCVMKUGSNXYEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-ol
• Synonyms: 2-methyl-6-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.715827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16955863
• LogD (pH = 7.4): 1.5383208
• Log P: 3.663837
• Molar Refractivity: 103.1307 cm^3
• Polarizability: 39.50977 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -2.58
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3