3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 824091
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1nc2c(n1CCC(=O)N1CC(c3nc(nc(c3)O)C)CCC1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H22N6O2/c1-13-20-16(11-18(26)21-13)14-5-4-9-24(12-14)19(27)8-10-25-17-7-3-2-6-15(17)22-23-25/h2-3,6-7,11,14H,4-5,8-10,12H2,1H3,(H,20,21,26)
• InChIKey: POHISFZXXYFJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• Synonyms: 6-{1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.99715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.182344
• LogD (pH = 7.4): 2.1823485
• Log P: 2.1823595
• Molar Refractivity: 111.4905 cm^3
• Polarizability: 39.15976 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -2.36
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4