1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase ID: 770042
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)22-8-5-15(6-9-22)10-19(25)23-7-3-4-16(12-23)17-11-18(24)21-13-20-17/h11,13-16H,3-10,12H2,1-2H3,(H,20,21,24)
• InChIKey: MVEMZKULNMNDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-(1-isopropylpiperidin-4-yl)ethanone
• Synonyms: 6-{1-[(1-isopropyl-4-piperidinyl)acetyl]-3-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7637005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5434923
• LogD (pH = 7.4): -0.13146351
• Log P: 1.7900357
• Molar Refractivity: 98.9205 cm^3
• Polarizability: 38.04752 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.32
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4